Bibliography

This document lists all the bibliographical references mentioned in the ABINIT documentation, with link(s) to the Web pages where such references are mentioned, as well as to the bibtex formatted reference. The full bibtex file is available here.

10.21468/SciPostPhys.14.5.118

Óscar Pozo Ocaña, Ivo Souza
Multipole theory of optical spatial dispersion in crystals
SciPost Phys. 14, 118 (2023)
URL: https://scipost.org/10.21468/SciPostPhys.14.5.118
bibtex

@Article{10.21468/SciPostPhys.14.5.118,
    author = "Ocaña, Óscar Pozo and Souza, Ivo",
    title = "{Multipole theory of optical spatial dispersion in crystals}",
    journal = "SciPost Phys.",
    volume = "14",
    pages = "118",
    year = "2023",
    publisher = "SciPost",
    doi = "10.21468/SciPostPhys.14.5.118",
    url = "https://scipost.org/10.21468/SciPostPhys.14.5.118"
}

Close

AICHHORN2016200

Markus Aichhorn, Leonid Pourovskii, Priyanka Seth, Veronica Vildosola, Manuel Zingl, Oleg E. Peil, Xiaoyu Deng, Jernej Mravlje, Gernot J. Kraberger, Cyril Martins, Michel Ferrero, Olivier Parcollet
TRIQS/DFTTools: A TRIQS application for ab initio calculations of correlated materials
Comput. Phys. Commun. 204, 200-208 (2016)
URL: https://www.sciencedirect.com/science/article/pii/S0010465516300728
bibtex

@article{AICHHORN2016200,
    author = "Aichhorn, Markus and Pourovskii, Leonid and Seth, Priyanka and Vildosola, Veronica and Zingl, Manuel and Peil, Oleg E. and Deng, Xiaoyu and Mravlje, Jernej and Kraberger, Gernot J. and Martins, Cyril and Ferrero, Michel and Parcollet, Olivier",
    title = "TRIQS/DFTTools: A TRIQS application for ab initio calculations of correlated materials",
    journal = "Comput. Phys. Commun.",
    volume = "204",
    pages = "200-208",
    year = "2016",
    issn = "0010-4655",
    doi = "https://doi.org/10.1016/j.cpc.2016.03.014",
    url = "https://www.sciencedirect.com/science/article/pii/S0010465516300728",
    keywords = "Many-body physics, Strongly-correlated electrons, Dynamical mean-field theory, calculations"
}

Close

Abragam1961

Anatole Abragam
The principles of nuclear magnetism
Oxford university press (1961)

bibtex

@book{Abragam1961,
    author = "Abragam, Anatole",
    title = "The principles of nuclear magnetism",
    number = "32",
    year = "1961",
    publisher = "Oxford university press"
}

Close

Abreu2022

Joao C. de Abreu, Jean Paul Nery, Matteo Giantomassi, Xavier Gonze, Matthieu J. Verstraete
Spectroscopic signatures of nonpolarons: the case of diamond
Phys. Chem. Chem. Phys. 24, 12580 (2022)
URL: https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp01012g
bibtex

@article{Abreu2022,
    author = "de Abreu, Joao C. and Nery, Jean Paul and Giantomassi, Matteo and Gonze, Xavier and Verstraete, Matthieu J.",
    journal = "Phys. Chem. Chem. Phys.",
    url = "https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp01012g",
    doi = "10.1039/D2CP01012G",
    pages = "12580",
    title = "Spectroscopic signatures of nonpolarons: the case of diamond",
    volume = "24",
    year = "2022"
}

Close

Abrikosov1975

A.A. Abrikosov, L.P. Gorkov, E. Dzyaloshinskii
Methods of quantum field theory in statistical physics
Dover, New-York (1975)
DOI: https://doi.org/
bibtex

@book{Abrikosov1975,
    author = "Abrikosov, A.A. and Gorkov, L.P. and Dzyaloshinskii, E.",
    title = "Methods of quantum field theory in statistical physics",
    journal = "Dover, New-York",
    year = "1975",
    volume = "",
    pages = "",
    doi = "",
    numpages = "",
    publisher = "Dover, New-York"
}

Close

Adamo1998

Carlo Adamo, Vincenzo Barone
Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The m\(PW\) and m\(PW1PW\) models
J. Chem. Phys. 108, 664-675 (1998)
URL: http://dx.doi.org/10.1063/1.475428
bibtex

@article{Adamo1998,
    author = "Adamo, Carlo and Barone, Vincenzo",
    publisher = "AIP Publishing",
    doi = "10.1063/1.475428",
    title = "Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The m${PW}$ and m${PW1PW}$ models",
    url = "http://dx.doi.org/10.1063/1.475428",
    journal = "J. Chem. Phys.",
    issn = "0021-9606, 1089-7690",
    number = "2",
    month = "January",
    volume = "108",
    source = "Crossref",
    year = "1998",
    pages = "664-675"
}

Close

Adamo1999

Carlo Adamo, Vincenzo Barone
Toward reliable density functional methods without adjustable parameters: The PBE0 model
J. Chem. Phys. 110, 6158-6170 (1999)
URL: http://dx.doi.org/10.1063/1.478522
bibtex

@article{Adamo1999,
    author = "Adamo, Carlo and Barone, Vincenzo",
    publisher = "AIP Publishing",
    doi = "10.1063/1.478522",
    title = "Toward reliable density functional methods without adjustable parameters: {The} {PBE0} model",
    url = "http://dx.doi.org/10.1063/1.478522",
    journal = "J. Chem. Phys.",
    issn = "0021-9606, 1089-7690",
    number = "13",
    month = "April",
    volume = "110",
    source = "Crossref",
    year = "1999",
    pages = "6158-6170"
}

Close

Adamo2002

Carlo Adamo, Vincenzo Barone
Physically motivated density functionals with improved performances: The modified Perdew–Burke–Ernzerhof model
J. Chem. Phys. 116, 5933-5940 (2002)
URL: http://dx.doi.org/10.1063/1.1458927
bibtex

@article{Adamo2002,
    author = "Adamo, Carlo and Barone, Vincenzo",
    publisher = "AIP Publishing",
    doi = "10.1063/1.1458927",
    title = "Physically motivated density functionals with improved performances: {The} modified Perdew--{Burke}--Ernzerhof model",
    url = "http://dx.doi.org/10.1063/1.1458927",
    journal = "J. Chem. Phys.",
    issn = "0021-9606, 1089-7690",
    number = "14",
    month = "April",
    volume = "116",
    source = "Crossref",
    year = "2002",
    pages = "5933-5940"
}

Close

Adamson1998

Ross D Adamson, Peter M.W Gill, John A Pople
Empirical density functionals
Chemical Physics Letters 284, 6-11 (1998)
URL: http://dx.doi.org/10.1016/s0009-2614(97)01282-7
bibtex

@article{Adamson1998,
    author = "Adamson, Ross D and Gill, Peter M.W and Pople, John A",
    publisher = "Elsevier BV",
    doi = "10.1016/s0009-2614(97)01282-7",
    title = "Empirical density functionals",
    url = "http://dx.doi.org/10.1016/s0009-2614(97)01282-7",
    journal = "Chemical Physics Letters",
    issn = "0009-2614",
    number = "1-2",
    month = "February",
    volume = "284",
    source = "Crossref",
    year = "1998",
    pages = "6-11"
}

Close

Adler1962

Stephen L. Adler
Quantum Theory of the Dielectric Constant in Real Solids
Phys. Rev. 126, 413-420 (1962)
URL: https://doi.org/10.1103/physrev.126.413
bibtex

@article{Adler1962,
    author = "Adler, Stephen L.",
    doi = "10.1103/physrev.126.413",
    issn = "0031-899X",
    journal = "Phys. Rev.",
    month = "April",
    number = "2",
    pages = "413-420",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Quantum Theory of the Dielectric Constant in Real Solids",
    url = "https://doi.org/10.1103/physrev.126.413",
    volume = "126",
    year = "1962"
}

Close

Al-Lehaibi1987

Abdrabuh Al-Lehaibi, James C. Swihart, William H. Butler, Frank J. Pinski
Electron-phonon interaction effects in tantalum
Phys. Rev. B 36, 4103–4111 (1987)
URL: https://link.aps.org/doi/10.1103/PhysRevB.36.4103
bibtex

@article{Al-Lehaibi1987,
    author = "Al-Lehaibi, Abdrabuh and Swihart, James C. and Butler, William H. and Pinski, Frank J.",
    title = "Electron-phonon interaction effects in tantalum",
    journal = "Phys. Rev. B",
    volume = "36",
    issue = "8",
    pages = "4103--4111",
    numpages = "0",
    year = "1987",
    month = "Sep",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.36.4103",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.36.4103"
}

Close

Albrecht1998

Stefan Albrecht, Lucia Reining, Rodolfo Del Sole, Giovanni Onida
Ab InitioCalculation of Excitonic Effects in the Optical Spectra of Semiconductors
Phys. Rev. Lett. 80, 4510-4513 (1998)
URL: https://doi.org/10.1103/physrevlett.80.4510
bibtex

@article{Albrecht1998,
    author = "Albrecht, Stefan and Reining, Lucia and Del Sole, Rodolfo and Onida, Giovanni",
    doi = "10.1103/physrevlett.80.4510",
    issn = "0031-9007, 1079-7114",
    journal = "Phys. Rev. Lett.",
    month = "May",
    number = "20",
    pages = "4510-4513",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Ab {InitioCalculation} of Excitonic Effects in the Optical Spectra of Semiconductors",
    url = "https://doi.org/10.1103/physrevlett.80.4510",
    volume = "80",
    year = "1998"
}

Close

Alexander2025

Duncan T. L. Alexander, Hugo Meley, Michael Marcus Schmitt, Bernat Mundet, Jean-Marc Triscone, Philippe Ghosez, Stefano Gariglio
Engineering Symmetry Breaking Interfaces by Nanoscale Structural-Energetics in Orthorhombic Perovskite Thin Films
ACS Nano 19, 10126-10137 (2025)
URL: https://doi.org/10.1021/acsnano.4c17020
bibtex

@article{Alexander2025,
    author = "Alexander, Duncan T. L. and Meley, Hugo and Schmitt, Michael Marcus and Mundet, Bernat and Triscone, Jean-Marc and Ghosez, Philippe and Gariglio, Stefano",
    title = "Engineering Symmetry Breaking Interfaces by Nanoscale Structural-Energetics in Orthorhombic Perovskite Thin Films",
    journal = "ACS Nano",
    volume = "19",
    number = "10",
    pages = "10126-10137",
    year = "2025",
    optdoi = "10.1021/acsnano.4c17020",
    optnote = "PMID: 40049618",
    URL = "https://doi.org/10.1021/acsnano.4c17020"
}

Close

Alfe1999

Dario Alfè
Ab initio molecular dynamics, a simple algorithm for charge extrapolation
Comput. Phys. Commun. 118, 31-33 (1999)
URL: http://dx.doi.org/10.1016/s0010-4655(98)00195-7
bibtex

@article{Alfe1999,
    author = "Alfè, Dario",
    doi = "10.1016/s0010-4655(98)00195-7",
    number = "1",
    pages = "31-33",
    source = "Crossref",
    url = "http://dx.doi.org/10.1016/s0010-4655(98)00195-7",
    volume = "118",
    journal = "Comput. Phys. Commun.",
    publisher = "Elsevier BV",
    title = "Ab initio molecular dynamics, a simple algorithm for charge extrapolation",
    issn = "0010-4655",
    year = "1999",
    month = "April"
}

Close

Allan1996

N. L. Allan, T. H. K. Barron, J. A. O. Bruno
The zero static internal stress approximation in lattice dynamics, and the calculation of isotope effects on molar volumes
J. Chem. Phys. 105, 8300 (1996)
URL: https://doi.org/10.1063/1.472684
bibtex

@article{Allan1996,
    author = "Allan, N. L. and Barron, T. H. K. and Bruno, J. A. O.",
    journal = "J. Chem. Phys.",
    url = "https://doi.org/10.1063/1.472684",
    doi = "10.1063/1.472684",
    pages = "8300",
    title = "The zero static internal stress approximation in lattice dynamics, and the calculation of isotope effects on molar volumes",
    volume = "105",
    year = "1996"
}

Close

Allemand2025

Guillaume E. Allemand, Matteo Giantomassi, Matthieu J. Verstraete
First-principles calculations of transport coefficients in the Weyl semimetal TaAs
Phys. Rev. B 112, 125122 (2025)
URL: https://link.aps.org/doi/10.1103/7lnq-snmp
bibtex

@article{Allemand2025,
    author = "Allemand, Guillaume E. and Giantomassi, Matteo and Verstraete, Matthieu J.",
    title = "First-principles calculations of transport coefficients in the Weyl semimetal TaAs",
    journal = "Phys. Rev. B",
    volume = "112",
    issue = "12",
    pages = "125122",
    numpages = "12",
    year = "2025",
    month = "Sep",
    publisher = "American Physical Society",
    doi = "10.1103/7lnq-snmp",
    url = "https://link.aps.org/doi/10.1103/7lnq-snmp"
}

Close

Allen1972

Philip B. Allen
Neutron Spectroscopy of Superconductors
Phys. Rev. B 6, 2577–2579 (1972)
URL: https://link.aps.org/doi/10.1103/PhysRevB.6.2577
bibtex

@article{Allen1972,
    author = "Allen, Philip B.",
    title = "Neutron Spectroscopy of Superconductors",
    journal = "Phys. Rev. B",
    volume = "6",
    issue = "7",
    pages = "2577--2579",
    numpages = "0",
    year = "1972",
    month = "Oct",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.6.2577",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.6.2577"
}

Close

Allen1975

P. B. Allen, R. C. Dynes
Transition temperature of strong-coupled superconductors reanalyzed
Phys. Rev. B 12, 905-922 (1975)
URL: http://dx.doi.org/10.1103/physrevb.12.905
bibtex

@article{Allen1975,
    author = "Allen, P. B. and Dynes, R. C.",
    doi = "10.1103/physrevb.12.905",
    number = "3",
    pages = "905-922",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevb.12.905",
    volume = "12",
    journal = "Phys. Rev. B",
    publisher = "American Physical Society (APS)",
    title = "Transition temperature of strong-coupled superconductors reanalyzed",
    issn = "0556-2805",
    year = "1975",
    month = "August"
}

Close

Allen1976

P B Allen, V Heine
Theory of the temperature dependence of electronic band structures
J. Phys. C: Solid State Phys. 9, 2305-2312 (1976)
URL: https://doi.org/10.1088/0022-3719/9/12/013
bibtex

@article{Allen1976,
    author = "Allen, P B and Heine, V",
    doi = "10.1088/0022-3719/9/12/013",
    issn = "0022-3719",
    journal = "J. Phys. C: Solid State Phys.",
    month = "June",
    number = "12",
    pages = "2305-2312",
    publisher = "IOP Publishing",
    source = "Crossref",
    title = "Theory of the temperature dependence of electronic band structures",
    url = "https://doi.org/10.1088/0022-3719/9/12/013",
    volume = "9",
    year = "1976"
}

Close

Allen1976b

Philip B. Allen
Fermi-surface harmonics: A general method for nonspherical problems. Application to Boltzmann and Eliashberg equations
Phys. Rev. B 13, 1416–1427 (1976)
URL: https://link.aps.org/doi/10.1103/PhysRevB.13.1416
bibtex

@article{Allen1976b,
    author = "Allen, Philip B.",
    title = "Fermi-surface harmonics: A general method for nonspherical problems. Application to Boltzmann and Eliashberg equations",
    journal = "Phys. Rev. B",
    volume = "13",
    issue = "4",
    pages = "1416--1427",
    numpages = "0",
    year = "1976",
    month = "Feb",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.13.1416",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.13.1416"
}

Close

Allen1978

P. B. Allen
New method for solving Boltzmann’s equation for electrons in metals
Phys. Rev. B 17, 3725-3734 (1978)
URL: https://doi.org/10.1103/physrevb.17.3725
bibtex

@article{Allen1978,
    author = "Allen, P. B.",
    doi = "10.1103/physrevb.17.3725",
    issn = "0163-1829",
    journal = "Phys. Rev. B",
    month = "May",
    number = "10",
    pages = "3725-3734",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "New method for solving Boltzmann's equation for electrons in metals",
    url = "https://doi.org/10.1103/physrevb.17.3725",
    volume = "17",
    year = "1978"
}

Close

Allen1981

P. B. Allen, M. Cardona
Theory of the temperature dependence of the direct gap of germanium
Phys. Rev. B 23, 1495-1505 (1981)
URL: https://doi.org/10.1103/physrevb.23.1495
bibtex

@article{Allen1981,
    author = "Allen, P. B. and Cardona, M.",
    doi = "10.1103/physrevb.23.1495",
    issn = "0163-1829",
    journal = "Phys. Rev. B",
    month = "February",
    number = "4",
    pages = "1495-1505",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Theory of the temperature dependence of the direct gap of germanium",
    url = "https://doi.org/10.1103/physrevb.23.1495",
    volume = "23",
    year = "1981"
}

Close

Allen1983

P. B. Allen, M. Cardona
Temperature dependence of the direct gap of Si and Ge
Phys. Rev. B 27, 4760-4769 (1983)
URL: https://doi.org/10.1103/physrevb.27.4760
bibtex

@article{Allen1983,
    author = "Allen, P. B. and Cardona, M.",
    doi = "10.1103/physrevb.27.4760",
    issn = "0163-1829",
    journal = "Phys. Rev. B",
    month = "April",
    number = "8",
    pages = "4760-4769",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Temperature dependence of the direct gap of Si and Ge",
    url = "https://doi.org/10.1103/physrevb.27.4760",
    volume = "27",
    year = "1983"
}

Close

Allen1983a

Philip B. Allen, Božidar Mitrović
Theory of Superconducting Tc
Elsevier (1983)isbn: 9780126077377
URL: https://doi.org/10.1016/s0081-1947(08)60665-7
bibtex

@incollection{Allen1983a,
    editor = "Ehrenreich, Henry and Seitz, Frederick and Turnbull, David",
    author = "Allen, Philip B. and Mitrović, Božidar",
    title = "Theory of Superconducting {Tc}",
    series = "Solid State Physics",
    publisher = "Elsevier",
    volume = "37",
    pages = "1-92",
    year = "1983",
    issn = "0081-1947",
    doi = "10.1016/s0081-1947(08)60665-7",
    url = "https://doi.org/10.1016/s0081-1947(08)60665-7",
    source = "Crossref",
    booktitle = "Solid State Physics",
    isbn = "9780126077377"
}

Close

Allen1983b

Allen P. B.
A Tetrahedron Method for Doubly Constrained Brillouin Zone Integrals Application to Silicon Optic Phonon Decay
physica status solidi (b) 120, 529-538 (1983)
URL: https://onlinelibrary.wiley.com/doi/abs/10.1002/pssb.2221200209
bibtex

@article{Allen1983b,
    author = "B., Allen P.",
    title = "A Tetrahedron Method for Doubly Constrained {Brillouin Zone} Integrals Application to Silicon Optic Phonon Decay",
    journal = "physica status solidi (b)",
    volume = "120",
    number = "2",
    pages = "529-538",
    doi = "10.1002/pssb.2221200209",
    url = "https://onlinelibrary.wiley.com/doi/abs/10.1002/pssb.2221200209",
    year = "1983"
}

Close

Allen1983c

Philip B. Allen, Božidar Mitrović
Theory of Superconducting Tc
Academic Press (1983)
URL: http://www.sciencedirect.com/science/article/pii/S0081194708606657
bibtex

@incollection{Allen1983c,
    editor = "Ehrenreich, Henry and Seitz, Frederick and Turnbull, David",
    author = "Allen, Philip B. and Mitrović, Božidar",
    title = "Theory of Superconducting Tc",
    series = "Solid State Physics",
    publisher = "Academic Press",
    volume = "37",
    pages = "1 - 92",
    year = "1983",
    issn = "0081-1947",
    doi = "https://doi.org/10.1016/S0081-1947(08)60665-7",
    url = "http://www.sciencedirect.com/science/article/pii/S0081194708606657"
}

Close

Allen1987

Philip B. Allen
Theory of thermal relaxation of electrons in metals
Phys. Rev. Lett. 59, 1460–1463 (1987)
URL: https://link.aps.org/doi/10.1103/PhysRevLett.59.1460
bibtex

@article{Allen1987,
    author = "Allen, Philip B.",
    title = "Theory of thermal relaxation of electrons in metals",
    journal = "Phys. Rev. Lett.",
    volume = "59",
    issue = "13",
    pages = "1460--1463",
    numpages = "0",
    year = "1987",
    month = "Sep",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevLett.59.1460",
    url = "https://link.aps.org/doi/10.1103/PhysRevLett.59.1460"
}

Close

Allen1987a

M. P. Allen, D. J. Tildesley
Computer Simulation of Liquids
Oxford University Press (1987)

bibtex

@book{Allen1987a,
    author = "Allen, M. P. and Tildesley, D. J.",
    title = "Computer Simulation of Liquids",
    publisher = "Oxford University Press",
    year = "1987"
}

Close

Allen1996

Philip B. Allen
Boltzmann Theory and Resistivity of Metals
Springer US (1996)
URL: http://www.springer.com/la/book/9780792396666
bibtex

@incollection{Allen1996,
    author = "Allen, Philip B.",
    booktitle = "Quantum Theory of Real Materials",
    issn = "0893-3405",
    pages = "219-250",
    publisher = "Springer US",
    editors = "Chelikowski, J.R. and Louie, S.G.",
    source = "Crossref",
    title = "Boltzmann Theory and Resistivity of Metals",
    url = "http://www.springer.com/la/book/9780792396666",
    year = "1996"
}

Close

Allen2013

P. B. Allen, T. Berlijn, D. A. Casavant, J. M. Soler
Recovering hidden Bloch character: Unfolding electrons, phonons, and slabs
Phys. Rev. B 87, 085322 (2013)
URL: https://doi.org/10.1103/physrevb.87.085322
bibtex

@article{Allen2013,
    author = "Allen, P. B. and Berlijn, T. and Casavant, D. A. and Soler, J. M.",
    doi = "10.1103/physrevb.87.085322",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "February",
    number = "8",
    pages = "085322",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Recovering hidden Bloch character: {Unfolding} electrons, phonons, and slabs",
    url = "https://doi.org/10.1103/physrevb.87.085322",
    volume = "87",
    year = "2013"
}

Close

Amadon2006

B. Amadon, S. Biermann, A. Georges, F. Aryasetiawan
The α−γ Transition of Cerium Is Entropy Driven
Phys. Rev. Lett. 96, 066402 (2006)
URL: https://doi.org/10.1103/physrevlett.96.066402
bibtex

@article{Amadon2006,
    author = "Amadon, B. and Biermann, S. and Georges, A. and Aryasetiawan, F.",
    doi = "10.1103/physrevlett.96.066402",
    issn = "0031-9007, 1079-7114",
    journal = "Phys. Rev. Lett.",
    month = "February",
    number = "6",
    pages = "066402",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "{The α−γ Transition} of Cerium Is Entropy Driven",
    url = "https://doi.org/10.1103/physrevlett.96.066402",
    volume = "96",
    year = "2006"
}

Close

Amadon2008

B. Amadon, F. Lechermann, A. Georges, F. Jollet, T. O. Wehling, A. I. Lichtenstein
Plane-wave based electronic structure calculations for correlated materials using dynamical mean-field theory and projected local orbitals
Phys. Rev. B 77, 205112 (2008)
URL: https://doi.org/10.1103/physrevb.77.205112
bibtex

@article{Amadon2008,
    author = "Amadon, B. and Lechermann, F. and Georges, A. and Jollet, F. and Wehling, T. O. and Lichtenstein, A. I.",
    doi = "10.1103/physrevb.77.205112",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "May",
    number = "20",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Plane-wave based electronic structure calculations for correlated materials using dynamical mean-field theory and projected local orbitals",
    url = "https://doi.org/10.1103/physrevb.77.205112",
    volume = "77",
    year = "2008",
    pages = "205112"
}

Close

Amadon2008a

B. Amadon, F. Jollet, M. Torrent
γ and β cerium: LDA+U calculations of ground-state parameters
Phys. Rev. B 77, 155104 (2008)
URL: https://doi.org/10.1103/physrevb.77.155104
bibtex

@article{Amadon2008a,
    author = "Amadon, B. and Jollet, F. and Torrent, M.",
    doi = "10.1103/physrevb.77.155104",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "April",
    number = "15",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "{γ and β cerium: LDA+U calculations} of ground-state parameters",
    url = "https://doi.org/10.1103/physrevb.77.155104",
    volume = "77",
    year = "2008",
    pages = "155104"
}

Close

Amadon2012

B Amadon
A self-consistent DFT + DMFT scheme in the projector augmented wave method: Applications to cerium, \(Ce_2O_3\) and Pu2O3with the Hubbard I solver and comparison to DFT +U
J. Phys.: Condens. Matter 24, 075604 (2012)
URL: https://doi.org/10.1088/0953-8984/24/7/075604
bibtex

@article{Amadon2012,
    author = "Amadon, B",
    doi = "10.1088/0953-8984/24/7/075604",
    issn = "0953-8984, 1361-648X",
    journal = "J. Phys.: Condens. Matter",
    month = "February",
    number = "7",
    pages = "075604",
    publisher = "IOP Publishing",
    source = "Crossref",
    title = "A self-consistent {DFT} + {DMFT} scheme in the projector augmented wave method: {Applications} to cerium, $Ce\_{2}O\_3$ and {Pu2O3with} the Hubbard {I} solver and comparison to {DFT} {+U}",
    url = "https://doi.org/10.1088/0953-8984/24/7/075604",
    volume = "24",
    year = "2012"
}

Close

Amadon2014

Bernard Amadon, Thomas Applencourt, Fabien Bruneval
Screened Coulomb interaction calculations: CRPA implementation and applications to dynamical screening and self-consistency in uranium dioxide and cerium
Phys. Rev. B 89, 125110 (2014)
URL: https://doi.org/10.1103/physrevb.89.125110
bibtex

@article{Amadon2014,
    author = "Amadon, Bernard and Applencourt, Thomas and Bruneval, Fabien",
    doi = "10.1103/physrevb.89.125110",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "March",
    number = "12",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Screened Coulomb interaction calculations: {CRPA} implementation and applications to dynamical screening and self-consistency in uranium dioxide and cerium",
    url = "https://doi.org/10.1103/physrevb.89.125110",
    volume = "89",
    year = "2014",
    pages = "125110"
}

Close

Amadon2015

Bernard Amadon, Alexis Gerossier
Comparative analysis of models for the α−γ phase transition in cerium: A DFT+DMFT study using Wannier orbitals
Phys. Rev. B 91, 161103 (2015)
URL: https://doi.org/10.1103/physrevb.91.161103
bibtex

@article{Amadon2015,
    author = "Amadon, Bernard and Gerossier, Alexis",
    doi = "10.1103/physrevb.91.161103",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "April",
    number = "16",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Comparative analysis of models for the α−γ phase transition in cerium: {A} {DFT+DMFT} study using Wannier orbitals",
    url = "https://doi.org/10.1103/physrevb.91.161103",
    volume = "91",
    year = "2015",
    pages = "161103"
}

Close

Amadon2016

Bernard Amadon
First-principles DFT+DMFT calculations of structural properties of actinides: Role of Hund’s exchange, spin-orbit coupling, and crystal structure
Phys. Rev. B 94, 115148 (2016)
DOI: https://doi.org/10.1103/PhysRevB.94.115148
bibtex

@article{Amadon2016,
    author = "Amadon, Bernard",
    journal = "Phys. Rev. B",
    volume = "94",
    pages = "115148",
    year = "2016",
    title = "First-principles DFT+DMFT calculations of structural properties of actinides: Role of Hund’s exchange, spin-orbit coupling, and crystal structure",
    doi = "10.1103/PhysRevB.94.115148"
}

Close

Ambrosetti2012

A. Ambrosetti, P. L. Silvestrelli
van der Waals interactions in density functional theory using Wannier functions: Improved \(C_6\) and \(C_3\) coefficients by a different approach
Phys. Rev. B 85, 073101 (2012)
URL: https://doi.org/10.1103/physrevb.85.073101
bibtex

@article{Ambrosetti2012,
    author = "Ambrosetti, A. and Silvestrelli, P. L.",
    title = "van der {Waals} interactions in density functional theory using Wannier functions: Improved $C\_6$ and $C\_3$ coefficients by a different approach",
    journal = "Phys. Rev. B",
    volume = "85",
    issue = "7",
    pages = "073101",
    numpages = "4",
    year = "2012",
    month = "February",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.85.073101",
    url = "https://doi.org/10.1103/physrevb.85.073101",
    number = "7",
    source = "Crossref",
    issn = "1098-0121, 1550-235X"
}

Close

Andrinopoulos2011

Lampros Andrinopoulos, Nicholas D. M. Hine, Arash A. Mostofi
Calculating dispersion interactions using maximally localized Wannier functions
J. Chem. Phys. 135, 154105 (2011)
URL: https://doi.org/10.1063/1.3647912
bibtex

@article{Andrinopoulos2011,
    author = "Andrinopoulos, Lampros and Hine, Nicholas D. M. and Mostofi, Arash A.",
    title = "Calculating dispersion interactions using maximally localized Wannier functions",
    journal = "J. Chem. Phys.",
    volume = "135",
    number = "15",
    pages = "154105",
    year = "2011",
    doi = "10.1063/1.3647912",
    URL = "https://doi.org/10.1063/1.3647912"
}

Close

Anglade2008

P.-M. Anglade, X. Gonze
Preconditioning of self-consistent-field cycles in density-functional theory: The extrapolar method
Phys. Rev. B 78, 045126 (2008)
URL: https://link.aps.org/doi/10.1103/PhysRevB.78.045126
bibtex

@article{Anglade2008,
    author = "Anglade, P.-M. and Gonze, X.",
    title = "Preconditioning of self-consistent-field cycles in density-functional theory: The extrapolar method",
    journal = "Phys. Rev. B",
    volume = "78",
    issue = "4",
    pages = "045126",
    numpages = "11",
    year = "2008",
    month = "Jul",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.78.045126",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.78.045126"
}

Close

Angyan2006

János G Ángyán, Iann Gerber, Martijn Marsman
Spherical harmonic expansion of short-range screened Coulomb interactions
Journal of Physics A: Mathematical and General 39, 8613 (2006)
URL: http://stacks.iop.org/0305-4470/39/i=27/a=005
bibtex

@article{Angyan2006,
    author = "Ángyán, János G and Gerber, Iann and Marsman, Martijn",
    title = "Spherical harmonic expansion of short-range screened Coulomb interactions",
    journal = "Journal of Physics A: Mathematical and General",
    volume = "39",
    number = "27",
    pages = "8613",
    url = "http://stacks.iop.org/0305-4470/39/i=27/a=005",
    year = "2006"
}

Close

Anisimov1991

V. I. Anisimov, O. Gunnarsson
Density-functional calculation of effective Coulomb interactions in metals
Phys. Rev. B 43, 7570-7574 (1991)
URL: https://doi.org/10.1103/physrevb.43.7570
bibtex

@article{Anisimov1991,
    author = "Anisimov, V. I. and Gunnarsson, O.",
    doi = "10.1103/physrevb.43.7570",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "April",
    number = "10",
    pages = "7570-7574",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Density-functional calculation of effective Coulomb interactions in metals",
    url = "https://doi.org/10.1103/physrevb.43.7570",
    volume = "43",
    year = "1991"
}

Close

Anisimov1991a

Vladimir I. Anisimov, Jan Zaanen, Ole K. Andersen
Band theory and Mott insulators: Hubbard U instead of Stoner I
Phys. Rev. B 44, 943–954 (1991)
URL: https://link.aps.org/doi/10.1103/PhysRevB.44.943
bibtex

@article{Anisimov1991a,
    author = "Anisimov, Vladimir I. and Zaanen, Jan and Andersen, Ole K.",
    title = "Band theory and Mott insulators: Hubbard U instead of Stoner I",
    journal = "Phys. Rev. B",
    volume = "44",
    issue = "3",
    pages = "943--954",
    numpages = "0",
    year = "1991",
    month = "Jul",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.44.943",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.44.943"
}

Close

Antipov2012

A. E. Antipov, I. S. Krivenko, V. I. Anisimov, A. I. Lichtenstein, A. N. Rubtsov
Role of rotational symmetry in the magnetism of a multiorbital model
Phys. Rev. B 86, 155107 (2012)
URL: https://link.aps.org/doi/10.1103/PhysRevB.86.155107
bibtex

@article{Antipov2012,
    author = "Antipov, A. E. and Krivenko, I. S. and Anisimov, V. I. and Lichtenstein, A. I. and Rubtsov, A. N.",
    title = "Role of rotational symmetry in the magnetism of a multiorbital model",
    journal = "Phys. Rev. B",
    volume = "86",
    issue = "15",
    pages = "155107",
    numpages = "10",
    year = "2012",
    month = "Oct",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.86.155107",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.86.155107"
}

Close

Antonius2014

G. Antonius, S. Poncé, P. Boulanger, M. Côté, X. Gonze
Many-Body Effects on the Zero-Point Renormalization of the Band Structure
Phys. Rev. Lett. 112, 215501 (2014)
URL: https://doi.org/10.1103/physrevlett.112.215501
bibtex

@article{Antonius2014,
    author = "Antonius, G. and Poncé, S. and Boulanger, P. and Côté, M. and Gonze, X.",
    doi = "10.1103/physrevlett.112.215501",
    issn = "0031-9007, 1079-7114",
    journal = "Phys. Rev. Lett.",
    month = "May",
    number = "21",
    pages = "215501",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Many-Body Effects on the Zero-Point Renormalization of the Band Structure",
    url = "https://doi.org/10.1103/physrevlett.112.215501",
    volume = "112",
    year = "2014"
}

Close

Antonius2015

G. Antonius, S. Poncé, E. Lantagne-Hurtubise, G. Auclair, X. Gonze, M. Côté
Dynamical and anharmonic effects on the electron-phonon coupling and the zero-point renormalization of the electronic structure
Phys. Rev. B 92, 085137 (2015)
URL: https://doi.org/10.1103/physrevb.92.085137
bibtex

@article{Antonius2015,
    author = "Antonius, G. and Poncé, S. and Lantagne-Hurtubise, E. and Auclair, G. and Gonze, X. and Côté, M.",
    doi = "10.1103/physrevb.92.085137",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "August",
    number = "8",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Dynamical and anharmonic effects on the electron-phonon coupling and the zero-point renormalization of the electronic structure",
    url = "https://doi.org/10.1103/physrevb.92.085137",
    volume = "92",
    year = "2015",
    pages = "085137"
}

Close

Anzellini2020

Simone Anzellini, Francois Bottin, Johann Bouchet, Agn`es Dewaele
Phase transitions and equation of state of zirconium under high pressure
Phys. Rev. B 102, 184105 (2020)
URL: https://link.aps.org/doi/10.1103/PhysRevB.102.184105
bibtex

@article{Anzellini2020,
    author = "Anzellini, Simone and Bottin, Francois and Bouchet, Johann and Dewaele, Agn\`es",
    title = "Phase transitions and equation of state of zirconium under high pressure",
    journal = "Phys. Rev. B",
    volume = "102",
    issue = "18",
    pages = "184105",
    numpages = "9",
    year = "2020",
    month = "Nov",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.102.184105",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.102.184105"
}

Close

Arias1992

T. A. Arias, M. C. Payne, J. D. Joannopoulos
Ab initio molecular-dynamics techniques extended to large-length-scale systems
Phys. Rev. B 45, 1538-1549 (1992)
URL: http://dx.doi.org/10.1103/physrevb.45.1538
bibtex

@article{Arias1992,
    author = "Arias, T. A. and Payne, M. C. and Joannopoulos, J. D.",
    doi = "10.1103/physrevb.45.1538",
    number = "4",
    pages = "1538-1549",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevb.45.1538",
    volume = "45",
    journal = "Phys. Rev. B",
    publisher = "American Physical Society (APS)",
    title = "Ab initio molecular-dynamics techniques extended to large-length-scale systems",
    issn = "0163-1829, 1095-3795",
    year = "1992",
    month = "January"
}

Close

Armiento2005

R. Armiento, A. E. Mattsson
Functional designed to include surface effects in self-consistent density functional theory
Phys. Rev. B 72, 085108 (2005)
URL: http://dx.doi.org/10.1103/physrevb.72.085108
bibtex

@article{Armiento2005,
    author = "Armiento, R. and Mattsson, A. E.",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.72.085108",
    title = "Functional designed to include surface effects in self-consistent density functional theory",
    url = "http://dx.doi.org/10.1103/physrevb.72.085108",
    journal = "Phys. Rev. B",
    issn = "1098-0121, 1550-235X",
    number = "8",
    month = "August",
    volume = "72",
    source = "Crossref",
    year = "2005",
    pages = "085108"
}

Close

Arnaud2000

B. Arnaud, M. Alouani
All-electron projector-augmented-wave \(GW\) approximation: Application to the electronic properties of semiconductors
Phys. Rev. B 62, 4464–4476 (2000)
URL: https://link.aps.org/doi/10.1103/PhysRevB.62.4464
bibtex

@article{Arnaud2000,
    author = "Arnaud, B. and Alouani, M.",
    title = "All-electron projector-augmented-wave ${GW}$ approximation: Application to the electronic properties of semiconductors",
    journal = "Phys. Rev. B",
    volume = "62",
    issue = "7",
    pages = "4464--4476",
    numpages = "0",
    year = "2000",
    month = "Aug",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.62.4464",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.62.4464"
}

Close

Arnaud2013

B. Arnaud, Y. Giret
Electron Cooling and Debye-Waller Effect in Photoexcited Bismuth
Phys. Rev. Lett. 110, 016405 (2013)
URL: https://link.aps.org/doi/10.1103/PhysRevLett.110.016405
bibtex

@article{Arnaud2013,
    author = "Arnaud, B. and Giret, Y.",
    title = "Electron Cooling and Debye-Waller Effect in Photoexcited Bismuth",
    journal = "Phys. Rev. Lett.",
    volume = "110",
    issue = "1",
    pages = "016405",
    numpages = "5",
    year = "2013",
    month = "Jan",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevLett.110.016405",
    url = "https://link.aps.org/doi/10.1103/PhysRevLett.110.016405"
}

Close

Arponen1979

J Arponen, E Pajanne
Angular correlation in positron annihilation
J. Phys. F: Met. Phys. 9, 2359-2376 (1979)
URL: https://doi.org/10.1088/0305-4608/9/12/009
bibtex

@article{Arponen1979,
    author = "Arponen, J and Pajanne, E",
    doi = "10.1088/0305-4608/9/12/009",
    issn = "0305-4608",
    journal = "J. Phys. F: Met. Phys.",
    month = "December",
    number = "12",
    pages = "2359-2376",
    publisher = "IOP Publishing",
    source = "Crossref",
    title = "Angular correlation in positron annihilation",
    url = "https://doi.org/10.1088/0305-4608/9/12/009",
    volume = "9",
    year = "1979"
}

Close

Arponen1979a

J Arponen, E Pajanne
Electron liquid in collective description. III. Positron annihilation
Annals of Physics 121, 343 - 389 (1979)
URL: http://www.sciencedirect.com/science/article/pii/0003491679901015
bibtex

@article{Arponen1979a,
    author = "Arponen, J and Pajanne, E",
    title = "Electron liquid in collective description. III. Positron annihilation",
    journal = "Annals of Physics",
    volume = "121",
    number = "1",
    pages = "343 - 389",
    year = "1979",
    issn = "0003-4916",
    doi = "https://doi.org/10.1016/0003-4916(79)90101-5",
    url = "http://www.sciencedirect.com/science/article/pii/0003491679901015"
}

Close

Aryasetiawan2004

F. Aryasetiawan, M. Imada, A. Georges, G. Kotliar, S. Biermann, A. I. Lichtenstein
Frequency-dependent local interactions and low-energy effective models from electronic structure calculations
Phys. Rev. B 70, 195104 (2004)
URL: https://doi.org/10.1103/physrevb.70.195104
bibtex

@article{Aryasetiawan2004,
    author = "Aryasetiawan, F. and Imada, M. and Georges, A. and Kotliar, G. and Biermann, S. and Lichtenstein, A. I.",
    doi = "10.1103/physrevb.70.195104",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "November",
    number = "19",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Frequency-dependent local interactions and low-energy effective models from electronic structure calculations",
    url = "https://doi.org/10.1103/physrevb.70.195104",
    volume = "70",
    year = "2004",
    pages = "195104"
}

Close

Aryasetiawan2006

F. Aryasetiawan, K. Karlsson, O. Jepsen, U. Sch"{o}nberger
Calculations of Hubbard U from first-principles
Phys. Rev. B 74, 125106 (2006)
URL: https://doi.org/10.1103/physrevb.74.125106
bibtex

@article{Aryasetiawan2006,
    author = {Aryasetiawan, F. and Karlsson, K. and Jepsen, O. and Sch\"{o}nberger, U.},
    doi = "10.1103/physrevb.74.125106",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "September",
    number = "12",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Calculations of Hubbard U from first-principles",
    url = "https://doi.org/10.1103/physrevb.74.125106",
    volume = "74",
    year = "2006",
    pages = "125106"
}

Close

Ashcroft1976

N. W. Ashcroft, D. Mermin
Solid State Physics
Brooks Cole (1976)isbn: 978-0030839931
URL: https://www.scribd.com/doc/207078972/Solid-State-Physics-Neil-W-Ashcroft-N-David-Mermin-Brooks-Cole-1976
bibtex

@book{Ashcroft1976,
    author = "Ashcroft, N. W. and Mermin, D.",
    address = "Pacific Grove",
    edition = "1$^{st}$",
    isbn = "978-0030839931",
    numpages = "848",
    pages = "",
    publisher = "Brooks Cole",
    title = "Solid State Physics",
    url = "https://www.scribd.com/doc/207078972/Solid-State-Physics-Neil-W-Ashcroft-N-David-Mermin-Brooks-Cole-1976",
    year = "1976"
}

Close

Audouze2006

Christophe Audouze, François Jollet, Marc Torrent, Xavier Gonze
Projector augmented-wave approach to density-functional perturbation theory
Phys. Rev. B 73, 235101 (2006)
URL: https://doi.org/10.1103/physrevb.73.235101
bibtex

@article{Audouze2006,
    author = "Audouze, Christophe and Jollet, François and Torrent, Marc and Gonze, Xavier",
    doi = "10.1103/physrevb.73.235101",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "June",
    number = "23",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Projector augmented-wave approach to density-functional perturbation theory",
    url = "https://doi.org/10.1103/physrevb.73.235101",
    volume = "73",
    year = "2006",
    pages = "235101"
}

Close

Audouze2008

Christophe Audouze, François Jollet, Marc Torrent, Xavier Gonze
Comparison between projector augmented-wave and ultrasoft pseudopotential formalisms at the density-functional perturbation theory level
Phys. Rev. B 78, 035105 (2008)
URL: https://doi.org/10.1103/physrevb.78.035105
bibtex

@article{Audouze2008,
    author = "Audouze, Christophe and Jollet, François and Torrent, Marc and Gonze, Xavier",
    doi = "10.1103/physrevb.78.035105",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "July",
    number = "3",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Comparison between projector augmented-wave and ultrasoft pseudopotential formalisms at the density-functional perturbation theory level",
    url = "https://doi.org/10.1103/physrevb.78.035105",
    volume = "78",
    year = "2008",
    pages = "035105"
}

Close

Aulbur2001

Wilfried G. Aulbur, Lars {J"{o}nsson}, John W. Wilkins
Quasiparticle Calculations in Solids
Academic Press (2000)
URL: http://www.sciencedirect.com/science/article/pii/S0081194708602489
bibtex

@incollection{Aulbur2001,
    editor = "Ehrenreich, Henry and Spaepen, Frans",
    author = {Aulbur, Wilfried G. and {J\"{o}nsson}, Lars and Wilkins, John W.},
    title = "Quasiparticle Calculations in Solids",
    series = "Solid State Physics",
    publisher = "Academic Press",
    volume = "54",
    pages = "1 - 218",
    year = "2000",
    issn = "0081-1947",
    doi = "https://doi.org/10.1016/S0081-1947(08)60248-9",
    url = "http://www.sciencedirect.com/science/article/pii/S0081194708602489"
}

Close

Autschbach2013

Jochen Autschbach
High Resolution NMR Spectroscopy: Chapter 4. Relativistic Effects on NMR Parameters
Elsevier Inc. Chapters (2013)

bibtex

@book{Autschbach2013,
    author = "Autschbach, Jochen",
    title = "High Resolution NMR Spectroscopy: Chapter 4. Relativistic Effects on NMR Parameters",
    volume = "3",
    year = "2013",
    publisher = "Elsevier Inc. Chapters"
}

Close

Azizi2023

Maryam Azizi, Jan Wilhelm, Dorothea Golze, Matteo Giantomassi, Ram{'o}n L. Panad{'e}s-Barrueta, Francisco A. Delesma, Alexander Buccheri, Andris Gulans, Patrick Rinke, Claudia Draxl, Xavier Gonze
Time-frequency component of the GreenX library: minimax grids for efficient RPA and GW calculations
J. of Open Source Software 8, 5570 (2023)

bibtex

@article{Azizi2023,
    author = "Azizi, Maryam and Wilhelm, Jan and Golze, Dorothea and Giantomassi, Matteo and Panad{\'e}s-Barrueta, Ram{\'o}n L. and Delesma, Francisco A. and Buccheri, Alexander and Gulans, Andris and Rinke, Patrick and Draxl, Claudia and Gonze, Xavier",
    journal = "J. of Open Source Software",
    pages = "5570",
    title = "Time-frequency component of the GreenX library: minimax grids for efficient {RPA} and {GW} calculations",
    volume = "8",
    year = "2023"
}

Close

Azizi2024

Maryam Azizi, Jan Wilhelm, Dorothea Golze, Francisco A. Delesma, Ram'on L. Panad'es-Barrueta, Patrick Rinke, Matteo Giantomassi, Xavier Gonze
Validation of the GreenX library time-frequency component for efficient \(GW\) and RPA calculations
Phys. Rev. B 109, 245101 (2024)
URL: https://link.aps.org/doi/10.1103/PhysRevB.109.245101
bibtex

@article{Azizi2024,
    author = "Azizi, Maryam and Wilhelm, Jan and Golze, Dorothea and Delesma, Francisco A. and Panad\'es-Barrueta, Ram\'on L. and Rinke, Patrick and Giantomassi, Matteo and Gonze, Xavier",
    title = "Validation of the GreenX library time-frequency component for efficient $GW$ and {RPA} calculations",
    journal = "Phys. Rev. B",
    volume = "109",
    issue = "24",
    pages = "245101",
    numpages = "15",
    year = "2024",
    month = "Jun",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.109.245101",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.109.245101"
}

Close

Bachelet1982

G. B. Bachelet, D. R. Hamann, M. Schl"{u}ter
Pseudopotentials that work: From H to Pu
Phys. Rev. B 26, 4199-4228 (1982)
URL: https://doi.org/10.1103/physrevb.26.4199
bibtex

@article{Bachelet1982,
    author = {Bachelet, G. B. and Hamann, D. R. and Schl\"{u}ter, M.},
    doi = "10.1103/physrevb.26.4199",
    issn = "0163-1829",
    journal = "Phys. Rev. B",
    month = "October",
    number = "8",
    pages = "4199-4228",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Pseudopotentials that work: {From} H to Pu",
    url = "https://doi.org/10.1103/physrevb.26.4199",
    volume = "26",
    year = "1982"
}

Close

Bader1994

R.F.W. Bader
Atoms in Molecules: A Quantum Theory
Clarendon Press (1994)
URL: https://books.google.be/books?id=sDptAQAACAAJ
bibtex

@book{Bader1994,
    author = "Bader, R.F.W.",
    title = "Atoms in Molecules: {A} Quantum Theory",
    series = "International series of monographs on chemistry",
    url = "https://books.google.be/books?id=sDptAQAACAAJ",
    year = "1994",
    publisher = "Clarendon Press"
}

Close

Baer2013

Roi Baer, Daniel Neuhauser, Eran Rabani
Self-Averaging Stochastic Kohn–Sham Density-Functional Theory
Phys. Rev. Lett. 111, 106402 (2013)
URL: https://link.aps.org/doi/10.1103/PhysRevLett.111.106402
bibtex

@article{Baer2013,
    author = "Baer, Roi and Neuhauser, Daniel and Rabani, Eran",
    title = "Self-{Averaging} {Stochastic} {Kohn--Sham} {Density}-{Functional} {Theory}",
    volume = "111",
    issn = "0031-9007, 1079-7114",
    url = "https://link.aps.org/doi/10.1103/PhysRevLett.111.106402",
    doi = "10.1103/PhysRevLett.111.106402",
    number = "10",
    urldate = "2023-07-26",
    journal = "Phys. Rev. Lett.",
    month = "September",
    year = "2013",
    pages = "106402"
}

Close

Baldereschi1988

Alfonso Baldereschi, Stefano Baroni, Raffaele Resta
Band Offsets in Lattice-Matched Heterojunctions: A Model and First-Principles Calculations for GaAs/AlAs
Phys. Rev. Lett. 61, 734–737 (1988)
URL: https://link.aps.org/doi/10.1103/PhysRevLett.61.734
bibtex

@article{Baldereschi1988,
    author = "Baldereschi, Alfonso and Baroni, Stefano and Resta, Raffaele",
    title = "Band Offsets in Lattice-Matched Heterojunctions: A Model and First-Principles Calculations for GaAs/AlAs",
    journal = "Phys. Rev. Lett.",
    volume = "61",
    issue = "6",
    pages = "734--737",
    numpages = "0",
    year = "1988",
    month = "Aug",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevLett.61.734",
    url = "https://link.aps.org/doi/10.1103/PhysRevLett.61.734"
}

Close

Barbiellini1995

B. Barbiellini, M. J. Puska, T. Torsti, R. M. Nieminen
Gradient correction for positron states in solids
Phys. Rev. B 51, 7341–7344 (1995)
URL: https://link.aps.org/doi/10.1103/PhysRevB.51.6773
bibtex

@article{Barbiellini1995,
    author = "Barbiellini, B. and Puska, M. J. and Torsti, T. and Nieminen, R. M.",
    title = "Gradient correction for positron states in solids",
    journal = "Phys. Rev. B",
    volume = "51",
    issue = "11",
    pages = "7341--7344",
    numpages = "0",
    year = "1995",
    month = "Mar",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.51.6773",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.51.6773"
}

Close

Barbiellini1996

B. Barbiellini, M. J. Puska, T. Korhonen, A. Harju, T. Torsti, R. M. Nieminen
Calculation of positron states and annihilation in solids: A density-gradient-correction scheme
Phys. Rev. B 53, 16201-16213 (1996)
URL: https://doi.org/10.1103/physrevb.53.16201
bibtex

@article{Barbiellini1996,
    author = "Barbiellini, B. and Puska, M. J. and Korhonen, T. and Harju, A. and Torsti, T. and Nieminen, R. M.",
    doi = "10.1103/physrevb.53.16201",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "June",
    number = "24",
    pages = "16201-16213",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Calculation of positron states and annihilation in solids: {A} density-gradient-correction scheme",
    url = "https://doi.org/10.1103/physrevb.53.16201",
    volume = "53",
    year = "1996"
}

Close

Baroni1986

Stefano Baroni, Raffaele Resta
Ab initio calculation of the macroscopic dielectric constant in silicon
Phys. Rev. B 33, 7017-7021 (1986)
URL: https://doi.org/10.1103/physrevb.33.7017
bibtex

@article{Baroni1986,
    author = "Baroni, Stefano and Resta, Raffaele",
    doi = "10.1103/physrevb.33.7017",
    issn = "0163-1829",
    journal = "Phys. Rev. B",
    month = "May",
    number = "10",
    pages = "7017-7021",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Ab initio calculation of the macroscopic dielectric constant in silicon",
    url = "https://doi.org/10.1103/physrevb.33.7017",
    volume = "33",
    year = "1986"
}

Close

Baroni1987

Stefano Baroni, Paolo Giannozzi, Andrea Testa
Green’s-function approach to linear response in solids
Phys. Rev. Lett. 58, 1861-1864 (1987)
URL: https://doi.org/10.1103/physrevlett.58.1861
bibtex

@article{Baroni1987,
    author = "Baroni, Stefano and Giannozzi, Paolo and Testa, Andrea",
    doi = "10.1103/physrevlett.58.1861",
    issn = "0031-9007",
    journal = "Phys. Rev. Lett.",
    month = "May",
    number = "18",
    pages = "1861-1864",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Green's-function approach to linear response in solids",
    url = "https://doi.org/10.1103/physrevlett.58.1861",
    volume = "58",
    year = "1987"
}

Close

Baroni2001

Stefano Baroni, Stefano de Gironcoli, Andrea Dal Corso, Paolo Giannozzi
Phonons and related crystal properties from density-functional perturbation theory
Rev. Mod. Phys. 73, 515-562 (2001)
URL: https://doi.org/10.1103/revmodphys.73.515
bibtex

@article{Baroni2001,
    author = "Baroni, Stefano and de Gironcoli, Stefano and Dal Corso, Andrea and Giannozzi, Paolo",
    journal = "Rev. Mod. Phys.",
    pages = "515-562",
    title = "Phonons and related crystal properties from density-functional perturbation theory",
    volume = "73",
    year = "2001",
    doi = "10.1103/revmodphys.73.515",
    number = "2",
    source = "Crossref",
    url = "https://doi.org/10.1103/revmodphys.73.515",
    publisher = "American Physical Society (APS)",
    issn = "0034-6861, 1539-0756",
    month = "July"
}

Close

Barth1972

U von Barth, L Hedin
A local exchange-correlation potential for the spin polarized case. i
J. Phys. C: Solid State Phys. 5, 1629-1642 (1972)
URL: http://dx.doi.org/10.1088/0022-3719/5/13/012
bibtex

@article{Barth1972,
    author = "Barth, U von and Hedin, L",
    publisher = "IOP Publishing",
    doi = "10.1088/0022-3719/5/13/012",
    title = "A local exchange-correlation potential for the spin polarized case. i",
    url = "http://dx.doi.org/10.1088/0022-3719/5/13/012",
    journal = "J. Phys. C: Solid State Phys.",
    issn = "0022-3719",
    number = "13",
    month = "July",
    volume = "5",
    source = "Crossref",
    year = "1972",
    pages = "1629-1642"
}

Close

Bassani1975

G.F. Bassani, G.P. Parravicini
Electronic states and optical transitions in solids
Pergamon Press (1975)isbn: 9780080168463
URL: https://books.google.be/books?id=cGh5AAAAIAAJ
bibtex

@book{Bassani1975,
    author = "Bassani, G.F. and Parravicini, G.P.",
    title = "Electronic states and optical transitions in solids",
    isbn = "9780080168463",
    lccn = "gb75022672",
    series = "International series of monographs in the science of the solid state",
    url = "https://books.google.be/books?id=cGh5AAAAIAAJ",
    year = "1975",
    publisher = "Pergamon Press"
}

Close

Bastogne2024a

Louis Bastogne, Fernando Gómez-Ortiz, Sriram Anand, Philippe Ghosez
Dynamical Manipulation of Polar Topologies from Acoustic Phonon Excitations
Nano Letters 24, 13783-13789 (2024)
URL: https://doi.org/10.1021/acs.nanolett.4c04125
bibtex

@article{Bastogne2024a,
    author = "Bastogne, Louis and Gómez-Ortiz, Fernando and Anand, Sriram and Ghosez, Philippe",
    journal = "Nano Letters",
    url = "https://doi.org/10.1021/acs.nanolett.4c04125",
    doi = "10.1021/acs.nanolett.4c04125",
    number = "43",
    pages = "13783-13789",
    title = "Dynamical Manipulation of Polar Topologies from Acoustic Phonon Excitations",
    volume = "24",
    year = "2024"
}

Close

Bastogne2025a

Louis Bastogne, Jordan Bieder, Alexandre Martin, Marcus Schmitt, Alireza Sasani, Huazhang Zhang, Fernando G{'o}mez-Ortiz, Subhadeep Bandyopadhyay, Xu He, Philippe Ghosez
Second-principles effective interatomic potentials with \sc Multibinit (2025)

bibtex

@misc{Bastogne2025a,
    author = "Bastogne, Louis and Bieder, Jordan and Martin, Alexandre and Schmitt, Marcus and Sasani, Alireza and Zhang, Huazhang and G{\'o}mez-Ortiz, Fernando and Bandyopadhyay, Subhadeep and He, Xu and Ghosez, Philippe",
    title = "Second-principles effective interatomic potentials with {\sc Multibinit}",
    note = "Unpublished",
    year = "2025",
    month = "apr"
}

Close

Bastogne2025b

Louis Bastogne, Philippe Ghosez
Ferroelectric Properties and Topological Textures in \cePbTiO3 from a Second-Principles Open-Source interatomic potential (2025)
URL: https://arxiv.org/abs/2505.02624
bibtex

@misc{Bastogne2025b,
    author = "Bastogne, Louis and Ghosez, Philippe",
    title = "Ferroelectric Properties and Topological Textures in \ce{PbTiO3} from a Second-Principles Open-Source interatomic potential",
    year = "2025",
    eprint = "2505.02624",
    archivePrefix = "arXiv",
    primaryClass = "cond-mat.mtrl-sci",
    url = "https://arxiv.org/abs/2505.02624"
}

Close

Bechstedt1992

F. Bechstedt, R. Del Sole, G. Cappellini, Lucia Reining
An efficient method for calculating quasiparticle energies in semiconductors
Solid State Communications 84, 765 - 770 (1992)
URL: http://www.sciencedirect.com/science/article/pii/003810989290476P
bibtex

@article{Bechstedt1992,
    author = "Bechstedt, F. and Sole, R. Del and Cappellini, G. and Reining, Lucia",
    title = "An efficient method for calculating quasiparticle energies in semiconductors",
    journal = "Solid State Communications",
    volume = "84",
    number = "7",
    pages = "765 - 770",
    year = "1992",
    issn = "0038-1098",
    doi = "https://doi.org/10.1016/0038-1098(92)90476-P",
    url = "http://www.sciencedirect.com/science/article/pii/003810989290476P"
}

Close

Becke1986

A. D. Becke
Density functional calculations of molecular bond energies
J. Chem. Phys. 84, 4524-4529 (1986)
URL: http://dx.doi.org/10.1063/1.450025
bibtex

@article{Becke1986,
    author = "Becke, A. D.",
    publisher = "AIP Publishing",
    doi = "10.1063/1.450025",
    title = "Density functional calculations of molecular bond energies",
    url = "http://dx.doi.org/10.1063/1.450025",
    journal = "J. Chem. Phys.",
    issn = "0021-9606, 1089-7690",
    number = "8",
    month = "April",
    volume = "84",
    source = "Crossref",
    year = "1986",
    pages = "4524-4529"
}

Close

Becke1986a

A. D. Becke
On the large-gradient behavior of the density functional exchange energy
J. Chem. Phys. 85, 7184-7187 (1986)
URL: https://doi.org/10.1063/1.451353
bibtex

@article{Becke1986a,
    author = "Becke, A. D.",
    title = "On the large-gradient behavior of the density functional exchange energy",
    journal = "J. Chem. Phys.",
    volume = "85",
    number = "12",
    pages = "7184-7187",
    year = "1986",
    doi = "10.1063/1.451353",
    URL = "https://doi.org/10.1063/1.451353"
}

Close

Becke1988

A. D. Becke
Density-functional exchange-energy approximation with correct asymptotic behavior
Phys. Rev. A 38, 3098-3100 (1988)
URL: http://dx.doi.org/10.1103/physreva.38.3098
bibtex

@article{Becke1988,
    author = "Becke, A. D.",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physreva.38.3098",
    title = "Density-functional exchange-energy approximation with correct asymptotic behavior",
    url = "http://dx.doi.org/10.1103/physreva.38.3098",
    journal = "Phys. Rev. A",
    issn = "0556-2791",
    number = "6",
    month = "September",
    volume = "38",
    source = "Crossref",
    year = "1988",
    pages = "3098-3100"
}

Close

Becke1990

A. D. Becke, K. E. Edgecombe
A simple measure of electron localization in atomic and molecular systems
J. Chem. Phys. 92, 5397-5403 (1990)
URL: https://doi.org/10.1063/1.458517
bibtex

@article{Becke1990,
    author = "Becke, A. D. and Edgecombe, K. E.",
    doi = "10.1063/1.458517",
    issn = "0021-9606, 1089-7690",
    journal = "J. Chem. Phys.",
    month = "May",
    number = "9",
    pages = "5397-5403",
    publisher = "AIP Publishing",
    source = "Crossref",
    title = "A simple measure of electron localization in atomic and molecular systems",
    url = "https://doi.org/10.1063/1.458517",
    volume = "92",
    year = "1990"
}

Close

Becke1997

Axel D. Becke
Density-functional thermochemistry. V. Systematic optimization of exchange-correlation functionals
J. Chem. Phys. 107, 8554-8560 (1997)
URL: http://dx.doi.org/10.1063/1.475007
bibtex

@article{Becke1997,
    author = "Becke, Axel D.",
    publisher = "AIP Publishing",
    doi = "10.1063/1.475007",
    title = "Density-functional thermochemistry. V. Systematic optimization of exchange-correlation functionals",
    url = "http://dx.doi.org/10.1063/1.475007",
    journal = "J. Chem. Phys.",
    issn = "0021-9606, 1089-7690",
    number = "20",
    month = "November",
    volume = "107",
    source = "Crossref",
    year = "1997",
    pages = "8554-8560"
}

Close

Becke2006

Axel D. Becke, Erin R. Johnson
A simple effective potential for exchange
J. Chem. Phys. 124, 221101 (2006)
URL: https://doi.org/10.1063/1.2213970
bibtex

@article{Becke2006,
    author = "Becke, Axel D. and Johnson, Erin R.",
    title = "A simple effective potential for exchange",
    journal = "J. Chem. Phys.",
    volume = "124",
    number = "22",
    pages = "221101",
    year = "2006",
    doi = "10.1063/1.2213970",
    URL = "https://doi.org/10.1063/1.2213970"
}

Close

Belinicher1980

V I Belinicher, B I Sturman
The photogalvanic effect in media lacking a center of symmetry
Soviet Physics Uspekhi 23, 199–223 (1980)
URL: https://doi.org/10.1070%2Fpu1980v023n03abeh004703
bibtex

@article{Belinicher1980,
    author = "Belinicher, V I and Sturman, B I",
    doi = "10.1070/pu1980v023n03abeh004703",
    journal = "Soviet Physics Uspekhi",
    month = "mar",
    number = "3",
    pages = "199–223",
    publisher = "{IOP} Publishing",
    title = "The photogalvanic effect in media lacking a center of symmetry",
    url = "https://doi.org/10.1070\%2Fpu1980v023n03abeh004703",
    volume = "23",
    year = "1980"
}

Close

Benedict1998

Lorin X. Benedict, Eric L. Shirley, Robert B. Bohn
Optical Absorption of Insulators and the Electron-Hole Interaction: An ab initio Calculation
Phys. Rev. Lett. 80, 4514-4517 (1998)
URL: https://doi.org/10.1103/physrevlett.80.4514
bibtex

@article{Benedict1998,
    author = "Benedict, Lorin X. and Shirley, Eric L. and Bohn, Robert B.",
    doi = "10.1103/physrevlett.80.4514",
    issn = "0031-9007, 1079-7114",
    journal = "Phys. Rev. Lett.",
    month = "May",
    number = "20",
    pages = "4514-4517",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Optical Absorption of Insulators and the Electron-Hole Interaction: An ab initio Calculation",
    url = "https://doi.org/10.1103/physrevlett.80.4514",
    volume = "80",
    year = "1998"
}

Close

Bengone2000

O. Bengone, M. Alouani, P. Bl"{o}chl, J. Hugel
Implementation of the projector augmented-wave LDA+U method: Application to the electronic structure of NiO
Phys. Rev. B 62, 16392-16401 (2000)
URL: https://doi.org/10.1103/physrevb.62.16392
bibtex

@article{Bengone2000,
    author = {Bengone, O. and Alouani, M. and Bl\"{o}chl, P. and Hugel, J.},
    doi = "10.1103/physrevb.62.16392",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "December",
    number = "24",
    pages = "16392-16401",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Implementation of the projector augmented-wave {LDA+U} method: {Application} to the electronic structure of {NiO}",
    url = "https://doi.org/10.1103/physrevb.62.16392",
    volume = "62",
    year = "2000"
}

Close

Benshalom2022

Nimrod Benshalom, Guy Reuveni, Roman Korobko, Omer Yaffe, Olle Hellman
Dielectric response of rock-salt crystals at finite temperatures from first principles
Phys. Rev. Mater. 6, 033607 (2022)
URL: https://link.aps.org/doi/10.1103/PhysRevMaterials.6.033607
bibtex

@article{Benshalom2022,
    author = "Benshalom, Nimrod and Reuveni, Guy and Korobko, Roman and Yaffe, Omer and Hellman, Olle",
    title = "Dielectric response of rock-salt crystals at finite temperatures from first principles",
    journal = "Phys. Rev. Mater.",
    volume = "6",
    issue = "3",
    pages = "033607",
    numpages = "15",
    year = "2022",
    month = "Mar",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevMaterials.6.033607",
    url = "https://link.aps.org/doi/10.1103/PhysRevMaterials.6.033607"
}

Close

Berendsen1984

Herman JC Berendsen, JPM van Postma, Wilfred F van Gunsteren, ARHJ DiNola, JR Haak
Molecular dynamics with coupling to an external bath
J. Chem. Phys. 81, 3684–3690 (1984)

bibtex

@article{Berendsen1984,
    author = "Berendsen, Herman JC and Postma, JPM van and van Gunsteren, Wilfred F and DiNola, ARHJ and Haak, JR",
    title = "Molecular dynamics with coupling to an external bath",
    journal = "J. Chem. Phys.",
    volume = "81",
    number = "8",
    pages = "3684--3690",
    year = "1984",
    publisher = "AIP"
}

Close

Berger2015

J. A. Berger
Fully Parameter-Free Calculation of Optical Spectra for Insulators, Semiconductors, and Metals from a Simple Polarization Functional
Phys. Rev. Lett. 115, 137402 (2015)
URL: https://link.aps.org/doi/10.1103/PhysRevLett.115.137402
bibtex

@article{Berger2015,
    author = "Berger, J. A.",
    title = "Fully Parameter-Free Calculation of Optical Spectra for Insulators, Semiconductors, and Metals from a Simple Polarization Functional",
    journal = "Phys. Rev. Lett.",
    volume = "115",
    issue = "13",
    pages = "137402",
    numpages = "5",
    year = "2015",
    month = "Sep",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevLett.115.137402",
    url = "https://link.aps.org/doi/10.1103/PhysRevLett.115.137402"
}

Close

Bergeron2016

Dominic Bergeron, A.-M. S. Tremblay
Algorithms for optimized maximum entropy and diagnostic tools for analytic continuation
Phys. Rev. E 94, 023303 (2016)
URL: https://doi.org/10.1103/physreve.94.023303
bibtex

@article{Bergeron2016,
    author = "Bergeron, Dominic and Tremblay, A.-M. S.",
    doi = "10.1103/physreve.94.023303",
    issn = "2470-0045, 2470-0053",
    journal = "Phys. Rev. E",
    month = "August",
    number = "2",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Algorithms for optimized maximum entropy and diagnostic tools for analytic continuation",
    url = "https://doi.org/10.1103/physreve.94.023303",
    volume = "94",
    year = "2016",
    pages = "023303"
}

Close

Bernasconi1995

M. Bernasconi, G. L. Chairotti, P. Focher, S. Scandolo, E. Tosatti, M. Parrinello
First-Principles-constant pressure molecular dynamics
J. Phys. Chem. Solids 56, 501-505 (1995)
URL: https://doi.org/10.1016/0022-3697(94)00228-2
bibtex

@article{Bernasconi1995,
    author = "Bernasconi, M. and Chairotti, G. L. and Focher, P. and Scandolo, S. and Tosatti, E. and Parrinello, M.",
    title = "First-Principles-constant pressure molecular dynamics",
    journal = "J. Phys. Chem. Solids",
    year = "1995",
    pages = "501-505",
    volume = "56",
    url = "https://doi.org/10.1016/0022-3697(94)00228-2"
}

Close

Berne1998

Classical and Quantum Dynamics in Condensed Phase Simulations
World Scientific, Singapore (1998)

bibtex

@book{Berne1998,
    editor = "Berne, B. J. and Ciccotti, G. and Cocker, D. F.",
    title = "Classical and Quantum Dynamics in Condensed Phase Simulations",
    publisher = "World Scientific, Singapore",
    year = "1998"
}

Close

Bethkenhagen2023

Mandy Bethkenhagen, Abhiraj Sharma, Phanish Suryanarayana, John E. Pask, Babak Sadigh, Sebastien Hamel
Properties of carbon up to 10 million kelvin from Kohn–Sham density functional theory molecular dynamics
Phys. Rev. E 107, 015306 (2023)
URL: https://link.aps.org/doi/10.1103/PhysRevE.107.015306
bibtex

@article{Bethkenhagen2023,
    author = "Bethkenhagen, Mandy and Sharma, Abhiraj and Suryanarayana, Phanish and Pask, John E. and Sadigh, Babak and Hamel, Sebastien",
    title = "Properties of carbon up to 10 million kelvin from {Kohn--Sham} density functional theory molecular dynamics",
    volume = "107",
    issn = "2470-0045, 2470-0053",
    url = "https://link.aps.org/doi/10.1103/PhysRevE.107.015306",
    doi = "10.1103/PhysRevE.107.015306",
    number = "1",
    urldate = "2023-07-26",
    journal = "Phys. Rev. E",
    month = "January",
    year = "2023",
    pages = "015306"
}

Close

Bhagavantam1964

S. Bhagavantam, P. V. Pantulu
Crystal symmetry and physical properties: Application of group theory
Proceedings of the Indian Academy of Sciences - Section A 60, 1–10 (1964)
URL: https://www.ias.ac.in/article/fulltext/seca/060/01/0001-0010
bibtex

@article{Bhagavantam1964,
    author = "Bhagavantam, S. and Pantulu, P. V.",
    title = "Crystal symmetry and physical properties: Application of group theory",
    journal = "Proceedings of the Indian Academy of Sciences - Section A",
    year = "1964",
    month = "Jul",
    day = "01",
    volume = "60",
    number = "1",
    pages = "1--10",
    abstract = "A group theoretical method given by one of us in earlier publications for studying the effect of crystal symmetry on physical properties is now extended to cover the galvanomagnetic, thermomagnetic and piezo-galvanomagnetic effects in single crystals. These effects have gained importance in semi-conductor physics and such studies are therefore of current interest and may be expected to yield valuable new information.",
    issn = "0370-0089",
    url = "https://www.ias.ac.in/article/fulltext/seca/060/01/0001-0010"
}

Close

Bieder2014

J. Bieder, B. Amadon
Thermodynamics of the α-γ transition in cerium from first principles
Phys. Rev. B 89, 195132 (2014)
URL: https://doi.org/10.1103/physrevb.89.195132
bibtex

@article{Bieder2014,
    author = "Bieder, J. and Amadon, B.",
    doi = "10.1103/physrevb.89.195132",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "May",
    number = "19",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Thermodynamics of the α-γ transition in cerium from first principles",
    url = "https://doi.org/10.1103/physrevb.89.195132",
    volume = "89",
    year = "2014",
    pages = "195132"
}

Close

Bitzek2006

Erik Bitzek, Pekka Koskinen, Franz G"{a}hler, Michael Moseler, Peter Gumbsch
Structural Relaxation Made Simple
Phys. Rev. Lett. 97, 170201 (2006)
URL: https://link.aps.org/doi/10.1103/PhysRevLett.97.170201
bibtex

@article{Bitzek2006,
    author = {Bitzek, Erik and Koskinen, Pekka and G\"{a}hler, Franz and Moseler, Michael and Gumbsch, Peter},
    title = "Structural Relaxation Made Simple",
    journal = "Phys. Rev. Lett.",
    volume = "97",
    issue = "17",
    pages = "170201",
    numpages = "4",
    year = "2006",
    month = "Oct",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevLett.97.170201",
    url = "https://link.aps.org/doi/10.1103/PhysRevLett.97.170201"
}

Close

Blanchet2020

A. Blanchet, M. Torrent, J. Clérouin
Requirements for very high temperature Kohn–Sham DFT simulations and how to bypass them
Phys. Plasma 27, 122706 (2020)
DOI: https://doi.org/10.1063/5.0016538
bibtex

@article{Blanchet2020,
    author = "Blanchet, A. and Torrent, M. and Clérouin, J.",
    doi = "10.1063/5.0016538",
    number = "12",
    pages = "122706",
    source = "Crossref",
    volume = "27",
    journal = "Phys. Plasma",
    publisher = "AIP Publishing",
    title = "Requirements for very high temperature {Kohn--Sham} {DFT} simulations and how to bypass them",
    issn = "1070-664X, 1089-7674",
    year = "2020",
    month = "December"
}

Close

Blanchet2022

A. Blanchet, J. Clérouin, M. Torrent, F. Soubiran
Extended first-principles molecular dynamics model for high temperature simulations in the Abinit code: Application to warm dense aluminum
Comput. Phys. Commun. 271, 108215 (2022)
DOI: https://doi.org/10.1016/j.cpc.2021.108215
bibtex

@article{Blanchet2022,
    author = "Blanchet, A. and Clérouin, J. and Torrent, M. and Soubiran, F.",
    doi = "10.1016/j.cpc.2021.108215",
    pages = "108215",
    source = "Crossref",
    volume = "271",
    journal = "Comput. Phys. Commun.",
    publisher = "Elsevier BV",
    title = "Extended first-principles molecular dynamics model for high temperature simulations in the {Abinit} code: {Application} to warm dense aluminum",
    issn = "0010-4655",
    year = "2022",
    month = "February"
}

Close

Blanchet2022b

Augustin Blanchet, François Soubiran, Marc Torrent, Jean Clérouin
Extended first-principles molecular dynamics simulations of hot dense boron: equation of state and ionization
Contributions to Plasma Physics 62, e202100234 (2022)
DOI: https://doi.org/10.1002/ctpp.202100234
bibtex

@article{Blanchet2022b,
    author = "Blanchet, Augustin and Soubiran, François and Torrent, Marc and Clérouin, Jean",
    title = "Extended first-principles molecular dynamics simulations of hot dense boron: equation of state and ionization",
    journal = "Contributions to Plasma Physics",
    volume = "62",
    number = "10",
    pages = "e202100234",
    keywords = "equation of state, plasmas",
    doi = "https://doi.org/10.1002/ctpp.202100234",
    year = "2022"
}

Close

Blanchet2022c

Augustin Blanchet
De la surface au c\oeur des 'etoiles : vers une mod'elisation unifi'ee de la mati`ere condens'ee aux plasmas
{Universit{'e} Paris-Saclay} (2022)
URL: https://theses.hal.science/tel-03613174
bibtex

@phdthesis{Blanchet2022c,
    AUTHOR = "Blanchet, Augustin",
    TITLE = "{De la surface au c{\oe}ur des {\'e}toiles : vers une mod{\'e}lisation unifi{\'e}e de la mati{\`e}re condens{\'e}e aux plasmas}",
    URL = "https://theses.hal.science/tel-03613174",
    NUMBER = "2022UPASP017",
    SCHOOL = "{Universit{\'e} Paris-Saclay}",
    YEAR = "2022",
    MONTH = "February",
    KEYWORDS = "Plasma ; Condensed matter ; Dft ; Extended ; Equations of state ; Universal ; Plasmas ; Mati{\`e}re condens{\'e}e ; Dft ; {\'E}tendu ; {\'E}quations d'{\'e}tat ; Universel",
    TYPE = "Theses",
    PDF = "https://theses.hal.science/tel-03613174v1/file/108995\_BLANCHET\_2022\_archivage.pdf",
    HAL_ID = "tel-03613174",
    HAL_VERSION = "v1"
}

Close

Blanchet2024

Augustin Blanchet, Vanina Recoules, François Soubiran, Mikael Tacu
Computation of transport properties of warm dense matter using Abinit
Phys. Plasma 31, 062703 (2024)
DOI: https://doi.org/10.1063/5.0204198
bibtex

@article{Blanchet2024,
    author = "Blanchet, Augustin and Recoules, Vanina and Soubiran, François and Tacu, Mikael",
    title = "Computation of transport properties of warm dense matter using Abinit",
    journal = "Phys. Plasma",
    volume = "31",
    number = "6",
    pages = "062703",
    year = "2024",
    month = "06",
    issn = "1070-664X",
    doi = "10.1063/5.0204198"
}

Close

Blanchet2025

Augustin Blanchet, Fran\c{c}ois Soubiran, Marc Torrent, Jean Cl'erouin
First-principles molecular-dynamics equation of state of liquid to dense plasma iron
Phys. Rev. E 111, 015206 (2025)
URL: https://link.aps.org/doi/10.1103/PhysRevE.111.015206
bibtex

@article{Blanchet2025,
    author = "Blanchet, Augustin and Soubiran, Fran\c{c}ois and Torrent, Marc and Cl\'erouin, Jean",
    title = "First-principles molecular-dynamics equation of state of liquid to dense plasma iron",
    journal = "Phys. Rev. E",
    volume = "111",
    issue = "1",
    pages = "015206",
    numpages = "6",
    year = "2025",
    month = "Jan",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevE.111.015206",
    url = "https://link.aps.org/doi/10.1103/PhysRevE.111.015206"
}

Close

Blanco1997

Miguel A. Blanco, M. Flórez, M. Bermejo
Evaluation of the rotation matrices in the basis of real spherical harmonics
J. Mol. Struct. THEOCHEM 419, 19-27 (1997)
URL: https://doi.org/10.1016/s0166-1280(97)00185-1
bibtex

@article{Blanco1997,
    author = "Blanco, Miguel A. and Flórez, M. and Bermejo, M.",
    title = "Evaluation of the rotation matrices in the basis of real spherical harmonics",
    journal = "J. Mol. Struct. THEOCHEM",
    volume = "419",
    number = "1-3",
    pages = "19-27",
    year = "1997",
    issn = "0166-1280",
    doi = "10.1016/s0166-1280(97)00185-1",
    url = "https://doi.org/10.1016/s0166-1280(97)00185-1",
    keywords = "Wigner functions, Real spherical harmonics, Electronic structure calculations, Rotation matrices",
    source = "Crossref",
    publisher = "Elsevier BV",
    month = "December"
}

Close

Blancoa1997

Miguel A. Blanco, M. Flórez, M. Bermejo
Evaluation of the rotation matrices in the basis of real spherical harmonics
J. Mol. Struct. THEOCHEM 419, 19-27 (1997)
URL: https://doi.org/10.1016/s0166-1280(97)00185-1
bibtex

@article{Blancoa1997,
    author = "Blanco, Miguel A. and Flórez, M. and Bermejo, M.",
    doi = "10.1016/s0166-1280(97)00185-1",
    issn = "0166-1280",
    journal = "J. Mol. Struct. THEOCHEM",
    month = "December",
    number = "1-3",
    pages = "19-27",
    publisher = "Elsevier BV",
    source = "Crossref",
    title = "Evaluation of the rotation matrices in the basis of real spherical harmonics",
    url = "https://doi.org/10.1016/s0166-1280(97)00185-1",
    volume = "419",
    year = "1997"
}

Close

Blanes2002

S. Blanes, P. C. Moan
Practical symplectic partitioned Runge–Kutta and Runge–Kutta–Nystrom methods
J. Comp. and Appl. Math. 142, 313-330 (2002)
URL: https://doi.org/10.1016/S0377-0427(01)00492-7
bibtex

@article{Blanes2002,
    author = "Blanes, S. and Moan, P. C.",
    title = "Practical symplectic partitioned Runge--Kutta and Runge--Kutta--Nystrom methods",
    journal = "J. Comp. and Appl. Math.",
    year = "2002",
    pages = "313-330",
    volume = "142",
    url = "https://doi.org/10.1016/S0377-0427(01)00492-7"
}

Close

Bloch1929

F. Bloch
Bemerkung zur Elektronentheorie des Ferromagnetismus und der elektrischen Leitf"ahigkeit
Zeitschrift f"{u}r Physik 57, 545-555 (1929)
URL: https://doi.org/10.1007/BF01340281
bibtex

@article{Bloch1929,
    author = "Bloch, F.",
    title = {Bemerkung zur Elektronentheorie des Ferromagnetismus und der elektrischen Leitf\"{a}higkeit},
    journal = {Zeitschrift f\"{u}r Physik},
    volume = "57",
    number = "7",
    pages = "545-555",
    year = "1929",
    url = "https://doi.org/10.1007/BF01340281",
    doi = "10.1007/BF01340281"
}

Close

Bloechl1990

Peter E. Bl"{o}chl
Generalized separable potentials for electronic-structure calculations
Phys. Rev. B 41, 5414–5416 (1990)
URL: https://link.aps.org/doi/10.1103/PhysRevB.41.5414
bibtex

@article{Bloechl1990,
    author = {Bl\"{o}chl, Peter E.},
    title = "Generalized separable potentials for electronic-structure calculations",
    journal = "Phys. Rev. B",
    volume = "41",
    issue = "8",
    pages = "5414--5416",
    numpages = "0",
    year = "1990",
    month = "Mar",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.41.5414",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.41.5414"
}

Close

Bloechl1994

Peter E. Bl"{o}chl
Projector augmented-wave method
Phys. Rev. B 50, 17953-17979 (1994)
URL: https://doi.org/10.1103/physrevb.50.17953
bibtex

@article{Bloechl1994,
    author = {Bl\"{o}chl, Peter E.},
    doi = "10.1103/physrevb.50.17953",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "December",
    number = "24",
    pages = "17953-17979",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Projector augmented-wave method",
    url = "https://doi.org/10.1103/physrevb.50.17953",
    volume = "50",
    year = "1994"
}

Close

Bloechl1994a

Peter E. Bl"{o}chl, O. Jepsen, O. K. Andersen
Improved tetrahedron method for Brillouin-zone integrations
Phys. Rev. B 49, 16223-16233 (1994)
URL: https://doi.org/10.1103/physrevb.49.16223
bibtex

@article{Bloechl1994a,
    author = {Bl\"{o}chl, Peter E. and Jepsen, O. and Andersen, O. K.},
    doi = "10.1103/physrevb.49.16223",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "June",
    number = "23",
    pages = "16223-16233",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Improved tetrahedron method for Brillouin-zone integrations",
    url = "https://doi.org/10.1103/physrevb.49.16223",
    volume = "49",
    year = "1994"
}

Close

Bochkarev2024

Anton Bochkarev, Yury Lysogorskiy, Ralf Drautz
Graph Atomic Cluster Expansion for Semilocal Interactions beyond Equivariant Message Passing
Phys. Rev. X 14, 021036 (2024)
URL: http://dx.doi.org/10.1103/PhysRevX.14.021036
bibtex

@article{Bochkarev2024,
    author = "Bochkarev, Anton and Lysogorskiy, Yury and Drautz, Ralf",
    title = "Graph Atomic Cluster Expansion for Semilocal Interactions beyond Equivariant Message Passing",
    volume = "14",
    ISSN = "2160-3308",
    url = "http://dx.doi.org/10.1103/PhysRevX.14.021036",
    pages = "021036",
    number = "2",
    journal = "Phys. Rev. X",
    publisher = "American Physical Society (APS)",
    year = "2024",
    month = "June"
}

Close

Bockstedte1997

Michel Bockstedte, Alexander Kley, J"{o}rg Neugebauer, Matthias Scheffler
Density-functional theory calculations for poly-atomic systems: Electronic structure, static and elastic properties and ab initio molecular dynamics
Comput. Phys. Commun. 107, 187-222 (1997)
URL: https://doi.org/10.1016/s0010-4655(97)00117-3
bibtex

@article{Bockstedte1997,
    author = {Bockstedte, Michel and Kley, Alexander and Neugebauer, J\"{o}rg and Scheffler, Matthias},
    doi = "10.1016/s0010-4655(97)00117-3",
    issn = "0010-4655",
    journal = "Comput. Phys. Commun.",
    month = "December",
    number = "1-3",
    pages = "187-222",
    publisher = "Elsevier BV",
    source = "Crossref",
    title = "Density-functional theory calculations for poly-atomic systems: {Electronic} structure, static and elastic properties and ab initio molecular dynamics",
    url = "https://doi.org/10.1016/s0010-4655(97)00117-3",
    volume = "107",
    year = "1997"
}

Close

Boehnke2011

Lewin Boehnke, Hartmut Hafermann, Michel Ferrero, Frank Lechermann, Olivier Parcollet
Orthogonal polynomial representation of imaginary-time Green’s functions
Phys. Rev. B 84, 075145 (2011)
URL: https://link.aps.org/doi/10.1103/PhysRevB.84.075145
bibtex

@article{Boehnke2011,
    author = "Boehnke, Lewin and Hafermann, Hartmut and Ferrero, Michel and Lechermann, Frank and Parcollet, Olivier",
    title = "Orthogonal polynomial representation of imaginary-time Green's functions",
    journal = "Phys. Rev. B",
    volume = "84",
    issue = "7",
    pages = "075145",
    numpages = "13",
    year = "2011",
    month = "Aug",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.84.075145",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.84.075145"
}

Close

Boese2000

A. Daniel Boese, Nikos L. Doltsinis, Nicholas C. Handy, Michiel Sprik
New generalized gradient approximation functionals
J. Chem. Phys. 112, 1670-1678 (2000)
URL: http://dx.doi.org/10.1063/1.480732
bibtex

@article{Boese2000,
    author = "Boese, A. Daniel and Doltsinis, Nikos L. and Handy, Nicholas C. and Sprik, Michiel",
    publisher = "AIP Publishing",
    doi = "10.1063/1.480732",
    title = "New generalized gradient approximation functionals",
    url = "http://dx.doi.org/10.1063/1.480732",
    journal = "J. Chem. Phys.",
    issn = "0021-9606, 1089-7690",
    number = "4",
    month = "January",
    volume = "112",
    source = "Crossref",
    year = "2000",
    pages = "1670-1678"
}

Close

Boese2001

A. Daniel Boese, Nicholas C. Handy
A new parametrization of exchange–correlation generalized gradient approximation functionals
J. Chem. Phys. 114, 5497-5503 (2001)
URL: http://dx.doi.org/10.1063/1.1347371
bibtex

@article{Boese2001,
    author = "Boese, A. Daniel and Handy, Nicholas C.",
    publisher = "AIP Publishing",
    doi = "10.1063/1.1347371",
    title = "A new parametrization of exchange--correlation generalized gradient approximation functionals",
    url = "http://dx.doi.org/10.1063/1.1347371",
    journal = "J. Chem. Phys.",
    issn = "0021-9606, 1089-7690",
    number = "13",
    month = "April",
    volume = "114",
    source = "Crossref",
    year = "2001",
    pages = "5497-5503"
}

Close

Boese2002

A. Daniel Boese, Nicholas C. Handy
New exchange-correlation density functionals: The role of the kinetic-energy density
J. Chem. Phys. 116, 9559-9569 (2002)
URL: http://dx.doi.org/10.1063/1.1476309
bibtex

@article{Boese2002,
    author = "Boese, A. Daniel and Handy, Nicholas C.",
    publisher = "AIP Publishing",
    doi = "10.1063/1.1476309",
    title = "New exchange-correlation density functionals: {The} role of the kinetic-energy density",
    url = "http://dx.doi.org/10.1063/1.1476309",
    journal = "J. Chem. Phys.",
    issn = "0021-9606, 1089-7690",
    number = "22",
    month = "June",
    volume = "116",
    source = "Crossref",
    year = "2002",
    pages = "9559-9569"
}

Close

Boese2003

A. Daniel Boese, Amalendu Chandra, Jan M. L. Martin, Dominik Marx
From ab initio quantum chemistry to molecular dynamics: The delicate case of hydrogen bonding in ammonia
J. Chem. Phys. 119, 5965-5980 (2003)
URL: http://dx.doi.org/10.1063/1.1599338
bibtex

@article{Boese2003,
    author = "Boese, A. Daniel and Chandra, Amalendu and Martin, Jan M. L. and Marx, Dominik",
    publisher = "AIP Publishing",
    doi = "10.1063/1.1599338",
    title = "From ab initio quantum chemistry to molecular dynamics: {The} delicate case of hydrogen bonding in ammonia",
    url = "http://dx.doi.org/10.1063/1.1599338",
    journal = "J. Chem. Phys.",
    issn = "0021-9606, 1089-7690",
    number = "12",
    month = "September",
    volume = "119",
    source = "Crossref",
    year = "2003",
    pages = "5965-5980"
}

Close

Boese2004

A. Daniel Boese, Jan M. L. Martin
Development of density functionals for thermochemical kinetics
J. Chem. Phys. 121, 3405-3416 (2004)
URL: http://dx.doi.org/10.1063/1.1774975
bibtex

@article{Boese2004,
    author = "Boese, A. Daniel and Martin, Jan M. L.",
    publisher = "AIP Publishing",
    doi = "10.1063/1.1774975",
    title = "Development of density functionals for thermochemical kinetics",
    url = "http://dx.doi.org/10.1063/1.1774975",
    journal = "J. Chem. Phys.",
    issn = "0021-9606, 1089-7690",
    number = "8",
    month = "August",
    volume = "121",
    source = "Crossref",
    year = "2004",
    pages = "3405-3416"
}

Close

Born1954

Max Born, Kun Huang
Dynamical Theory of Crystal Lattices
Oxford University Press (1954)

bibtex

@book{Born1954,
    author = "Born, Max and Huang, Kun",
    address = "Oxford",
    note = "",
    pages = "",
    publisher = "Oxford University Press",
    title = "Dynamical Theory of Crystal Lattices",
    year = "1954"
}

Close

Boronski1986

E. Boro'nski, R. M. Nieminen
Electron-positron density-functional theory
Phys. Rev. B 34, 3820-3831 (1986)
URL: https://doi.org/10.1103/physrevb.34.3820
bibtex

@article{Boronski1986,
    author = "Boro\'nski, E. and Nieminen, R. M.",
    doi = "10.1103/physrevb.34.3820",
    issn = "0163-1829",
    journal = "Phys. Rev. B",
    month = "September",
    number = "6",
    pages = "3820-3831",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Electron-positron density-functional theory",
    url = "https://doi.org/10.1103/physrevb.34.3820",
    volume = "34",
    year = "1986"
}

Close

Bosoni2023

Emanuele Bosoni, Louis Beal, Marnik Bercx, Peter Blaha, Stefan Bl"{u}gel, Jens Br"{o}der, Martin Callsen, Stefaan Cottenier, Augustin Degomme, Vladimir Dikan, Kristjan Eimre, Espen Flage-Larsen, Marco Fornari, Alberto Garcia, Luigi Genovese, Matteo Giantomassi, Sebastiaan P. Huber, Henning Janssen, Georg Kastlunger, Matthias Krack, Georg Kresse, Thomas D. K"{u}hne, Kurt Lejaeghere, Georg K. H. Madsen, Martijn Marsman, Nicola Marzari, Gregor Michalicek, Hossein Mirhosseini, Tiziano M. A. M"{u}ller, Guido Petretto, Chris J. Pickard, Samuel Poncé, Gian-Marco Rignanese, Oleg Rubel, Thomas Ruh, Michael Sluydts, Danny E. P. Vanpoucke, Sudarshan Vijay, Michael Wolloch, Daniel Wortmann, Aliaksandr V. Yakutovich, Jusong Yu, Austin Zadoks, Bonan Zhu, Giovanni Pizzi
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
Nat. Rev. Phys. 6, 45–58 (2023)
URL: http://dx.doi.org/10.1038/s42254-023-00655-3
bibtex

@article{Bosoni2023,
    author = {Bosoni, Emanuele and Beal, Louis and Bercx, Marnik and Blaha, Peter and Bl\"{u}gel, Stefan and Br\"{o}der, Jens and Callsen, Martin and Cottenier, Stefaan and Degomme, Augustin and Dikan, Vladimir and Eimre, Kristjan and Flage-Larsen, Espen and Fornari, Marco and Garcia, Alberto and Genovese, Luigi and Giantomassi, Matteo and Huber, Sebastiaan P. and Janssen, Henning and Kastlunger, Georg and Krack, Matthias and Kresse, Georg and K\"{u}hne, Thomas D. and Lejaeghere, Kurt and Madsen, Georg K. H. and Marsman, Martijn and Marzari, Nicola and Michalicek, Gregor and Mirhosseini, Hossein and M\"{u}ller, Tiziano M. A. and Petretto, Guido and Pickard, Chris J. and Poncé, Samuel and Rignanese, Gian-Marco and Rubel, Oleg and Ruh, Thomas and Sluydts, Michael and Vanpoucke, Danny E. P. and Vijay, Sudarshan and Wolloch, Michael and Wortmann, Daniel and Yakutovich, Aliaksandr V. and Yu, Jusong and Zadoks, Austin and Zhu, Bonan and Pizzi, Giovanni},
    title = "How to verify the precision of density-functional-theory implementations via reproducible and universal workflows",
    volume = "6",
    ISSN = "2522-5820",
    url = "http://dx.doi.org/10.1038/s42254-023-00655-3",
    DOI = "10.1038/s42254-023-00655-3",
    number = "1",
    journal = "Nat. Rev. Phys.",
    publisher = "Springer Science and Business Media LLC",
    year = "2023",
    month = "November",
    pages = "45–58"
}

Close

Bosoni2024

Emanuele Bosoni, Louis Beal, Marnik Bercx, Peter Blaha, Stefan Bl"{u}gel, Jens Br"{o}der, Martin Callsen, Stefaan Cottenier, Augustin Degomme, Vladimir Dikan, Kristjan Eimre, Espen Flage-Larsen, Marco Fornari, Alberto Garcia, Luigi Genovese, Matteo Giantomassi, Sebastiaan P. Huber, Henning Janssen, Georg Kastlunger, Matthias Krack, Georg Kresse, Thomas D. K"{u}hne, Kurt Lejaeghere, Georg K. H. Madsen, Martijn Marsman, Nicola Marzari, Gregor Michalicek, Hossein Mirhosseini, Tiziano M. A. M"{u}ller, Guido Petretto, Chris J. Pickard, Samuel Poncé, Gian-Marco Rignanese, Oleg Rubel, Thomas Ruh, Michael Sluydts, Danny E. P. Vanpoucke, Sudarshan Vijay, Michael Wolloch, Daniel Wortmann, Aliaksandr V. Yakutovich, Jusong Yu, Austin Zadoks, Bonan Zhu, Giovanni Pizzi
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
Nat. Rev. Phys. 6, 45–58 (2023)
URL: http://dx.doi.org/10.1038/s42254-023-00655-3
bibtex

@article{Bosoni2024,
    author = {Bosoni, Emanuele and Beal, Louis and Bercx, Marnik and Blaha, Peter and Bl\"{u}gel, Stefan and Br\"{o}der, Jens and Callsen, Martin and Cottenier, Stefaan and Degomme, Augustin and Dikan, Vladimir and Eimre, Kristjan and Flage-Larsen, Espen and Fornari, Marco and Garcia, Alberto and Genovese, Luigi and Giantomassi, Matteo and Huber, Sebastiaan P. and Janssen, Henning and Kastlunger, Georg and Krack, Matthias and Kresse, Georg and K\"{u}hne, Thomas D. and Lejaeghere, Kurt and Madsen, Georg K. H. and Marsman, Martijn and Marzari, Nicola and Michalicek, Gregor and Mirhosseini, Hossein and M\"{u}ller, Tiziano M. A. and Petretto, Guido and Pickard, Chris J. and Poncé, Samuel and Rignanese, Gian-Marco and Rubel, Oleg and Ruh, Thomas and Sluydts, Michael and Vanpoucke, Danny E. P. and Vijay, Sudarshan and Wolloch, Michael and Wortmann, Daniel and Yakutovich, Aliaksandr V. and Yu, Jusong and Zadoks, Austin and Zhu, Bonan and Pizzi, Giovanni},
    title = "How to verify the precision of density-functional-theory implementations via reproducible and universal workflows",
    volume = "6",
    ISSN = "2522-5820",
    url = "http://dx.doi.org/10.1038/s42254-023-00655-3",
    DOI = "10.1038/s42254-023-00655-3",
    number = "1",
    journal = "Nat. Rev. Phys.",
    publisher = "Springer Science and Business Media LLC",
    year = "2023",
    month = "November",
    pages = "45–58"
}

Close

Botti2004

Silvana Botti, Francesco Sottile, Nathalie Vast, Valerio Olevano, Lucia Reining, Hans-Christian Weissker, Angel Rubio, Giovanni Onida, Rodolfo Del Sole, R. W. Godby
Long-range contribution to the exchange-correlation kernel of time-dependent density functional theory
Phys. Rev. B 69, 155112 (2004)
URL: https://link.aps.org/doi/10.1103/PhysRevB.69.155112
bibtex

@article{Botti2004,
    author = "Botti, Silvana and Sottile, Francesco and Vast, Nathalie and Olevano, Valerio and Reining, Lucia and Weissker, Hans-Christian and Rubio, Angel and Onida, Giovanni and Del Sole, Rodolfo and Godby, R. W.",
    title = "Long-range contribution to the exchange-correlation kernel of time-dependent density functional theory",
    journal = "Phys. Rev. B",
    volume = "69",
    issue = "15",
    pages = "155112",
    year = "2004",
    doi = "10.1103/PhysRevB.69.155112",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.69.155112"
}

Close

Bottin2008

François Bottin, Stéphane Leroux, Andrew Knyazev, Gilles Zérah
Large-scale ab initio calculations based on three levels of parallelization
Comput. Mater. Sci. 42, 329-336 (2008)
URL: https://doi.org/10.1016/j.commatsci.2007.07.019
bibtex

@article{Bottin2008,
    author = "Bottin, François and Leroux, Stéphane and Knyazev, Andrew and Zérah, Gilles",
    doi = "10.1016/j.commatsci.2007.07.019",
    issn = "0927-0256",
    journal = "Comput. Mater. Sci.",
    month = "April",
    number = "2",
    pages = "329-336",
    publisher = "Elsevier BV",
    source = "Crossref",
    title = "Large-scale ab initio calculations based on three levels of parallelization",
    url = "https://doi.org/10.1016/j.commatsci.2007.07.019",
    volume = "42",
    year = "2008"
}

Close

Bottin2020

François Bottin, Jordan Bieder, Johann Bouchet
a-TDEP: Temperature Dependent Effective Potential for Abinit – Lattice dynamic properties including anharmonicity
Comput. Phys. Commun. 254, 107301 (2020)
URL: http://dx.doi.org/10.1016/j.cpc.2020.107301
bibtex

@article{Bottin2020,
    author = "Bottin, François and Bieder, Jordan and Bouchet, Johann",
    doi = "10.1016/j.cpc.2020.107301",
    pages = "107301",
    source = "Crossref",
    url = "http://dx.doi.org/10.1016/j.cpc.2020.107301",
    volume = "254",
    journal = "Comput. Phys. Commun.",
    publisher = "Elsevier BV",
    title = "a-TDEP: Temperature Dependent Effective Potential for Abinit -- Lattice dynamic properties including anharmonicity",
    issn = "0010-4655",
    year = "2020",
    month = "September"
}

Close

Bottin2024

Fran\c{c}ois Bottin, Romuald B'ejaud, Bernard Amadon, Lucas Baguet, Marc Torrent, Alo"{\i}s Castellano, Johann Bouchet
Huge anharmonic effects in delta plutonium
Phys. Rev. B 109, L060304 (2024)
URL: https://link.aps.org/doi/10.1103/PhysRevB.109.L060304
bibtex

@article{Bottin2024,
    author = {Bottin, Fran\c{c}ois and B\'ejaud, Romuald and Amadon, Bernard and Baguet, Lucas and Torrent, Marc and Castellano, Alo\"{\i}s and Bouchet, Johann},
    title = "Huge anharmonic effects in delta plutonium",
    journal = "Phys. Rev. B",
    volume = "109",
    issue = "6",
    pages = "L060304",
    numpages = "7",
    year = "2024",
    month = "Feb",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.109.L060304",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.109.L060304"
}

Close

Bouchet2015

J. Bouchet, F. Bottin
Thermal evolution of vibrational properties of \(\alpha\)-U
Phys. Rev. B 92, 174108 (2015)
URL: https://link.aps.org/doi/10.1103/PhysRevB.92.174108
bibtex

@article{Bouchet2015,
    author = "Bouchet, J. and Bottin, F.",
    title = "Thermal evolution of vibrational properties of $\alpha$-U",
    journal = "Phys. Rev. B",
    volume = "92",
    issue = "17",
    pages = "174108",
    numpages = "6",
    year = "2015",
    month = "Nov",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.92.174108",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.92.174108"
}

Close

Bouchet2017

J. Bouchet, F. Bottin
High-temperature and high-pressure phase transitions in uranium
Phys. Rev. B 95, 054113 (2017)
URL: http://dx.doi.org/10.1103/physrevb.95.054113
bibtex

@article{Bouchet2017,
    author = "Bouchet, J. and Bottin, F.",
    title = "High-temperature and high-pressure phase transitions in uranium",
    journal = "Phys. Rev. B",
    volume = "95",
    issue = "5",
    pages = "054113",
    numpages = "6",
    year = "2017",
    month = "Feb",
    publisher = "American Physical Society",
    doi = "10.1103/physrevb.95.054113",
    url = "http://dx.doi.org/10.1103/physrevb.95.054113"
}

Close

Bouchet2019

J. Bouchet, F. Bottin, V. Recoules, F. Remus, G. Morard, R. M. Bolis, A. Benuzzi-Mounaix
Ab initio calculations of the B1-B2 phase transition in MgO
Phys. Rev. B 99, 094113 (2019)
URL: https://link.aps.org/doi/10.1103/PhysRevB.99.094113
bibtex

@article{Bouchet2019,
    author = "Bouchet, J. and Bottin, F. and Recoules, V. and Remus, F. and Morard, G. and Bolis, R. M. and Benuzzi-Mounaix, A.",
    title = "Ab initio calculations of the B1-B2 phase transition in MgO",
    journal = "Phys. Rev. B",
    volume = "99",
    issue = "9",
    pages = "094113",
    numpages = "10",
    year = "2019",
    month = "Mar",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.99.094113",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.99.094113"
}

Close

Bouchet2022

J. Bouchet, F. Bottin, D. Antonangeli, G. Morard
Sound velocities and thermodynamical properties of hcp iron at high pressure and temperature
J. Phys.: Condens. Matter 34, 344002 (2022)
URL: https://dx.doi.org/10.1088/1361-648X/ac792f
bibtex

@article{Bouchet2022,
    author = "Bouchet, J. and Bottin, F. and Antonangeli, D. and Morard, G.",
    doi = "10.1088/1361-648X/ac792f",
    url = "https://dx.doi.org/10.1088/1361-648X/ac792f",
    year = "2022",
    month = "jun",
    publisher = "IOP Publishing",
    volume = "34",
    number = "34",
    pages = "344002",
    title = "Sound velocities and thermodynamical properties of hcp iron at high pressure and temperature",
    journal = "J. Phys.: Condens. Matter"
}

Close

Bousquet2011

Eric Bousquet, Nicola A. Spaldin, Kris T. Delaney
Unexpectedly Large Electronic Contribution to Linear Magnetoelectricity
Phys. Rev. Lett. 106, 107202 (2011)
URL: https://doi.org/10.1103/physrevlett.106.107202
bibtex

@article{Bousquet2011,
    author = "Bousquet, Eric and Spaldin, Nicola A. and Delaney, Kris T.",
    doi = "10.1103/physrevlett.106.107202",
    issn = "0031-9007, 1079-7114",
    journal = "Phys. Rev. Lett.",
    month = "March",
    number = "10",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Unexpectedly Large Electronic Contribution to Linear Magnetoelectricity",
    url = "https://doi.org/10.1103/physrevlett.106.107202",
    volume = "106",
    year = "2011",
    pages = "107202"
}

Close

Boyd2020

Robert W Boyd
Nonlinear optics
Academic press (2020)

bibtex

@book{Boyd2020,
    author = "Boyd, Robert W",
    title = "Nonlinear optics",
    year = "2020",
    publisher = "Academic press"
}

Close

Bradley1972

C.J. Bradley, A.P. Cracknell
The mathematical theory of symmetry in solids: representation theory for point groups and space groups
Oxford, Clarendon Press (1972)

bibtex

@book{Bradley1972,
    author = "Bradley, C.J. and Cracknell, A.P.",
    title = "The mathematical theory of symmetry in solids: representation theory for point groups and space groups",
    publisher = "Oxford, Clarendon Press",
    year = "1972"
}

Close

Bremond2012

Éric Brémond, Diane Pilard, Ilaria Ciofini, Henry Chermette, Carlo Adamo, Pietro Cortona
Generalized gradient exchange functionals based on the gradient-regulated connection: A new member of the TCA family
Theor Chem Acc 131, 1184 (2012)
URL: http://dx.doi.org/10.1007/s00214-012-1184-0
bibtex

@article{Bremond2012,
    author = "Brémond, Éric and Pilard, Diane and Ciofini, Ilaria and Chermette, Henry and Adamo, Carlo and Cortona, Pietro",
    publisher = "Springer Nature",
    doi = "10.1007/s00214-012-1184-0",
    title = "Generalized gradient exchange functionals based on the gradient-regulated connection: {A} new member of the {TCA} family",
    url = "http://dx.doi.org/10.1007/s00214-012-1184-0",
    journal = "Theor Chem Acc",
    issn = "1432-881X, 1432-2234",
    number = "3",
    month = "March",
    pages = "1184",
    volume = "131",
    source = "Crossref",
    year = "2012"
}

Close

Brieuc2016

Fabien Brieuc, Hichem Dammak, Marc Hayoun
Quantum Thermal Bath for Path Integral Molecular Dynamics Simulation
Journal of Chemical Theory and Computation 12, 1351-1359 (2016)
URL: https://doi.org/10.1021/acs.jctc.5b01146
bibtex

@article{Brieuc2016,
    author = "Brieuc, Fabien and Dammak, Hichem and Hayoun, Marc",
    doi = "10.1021/acs.jctc.5b01146",
    journal = "Journal of Chemical Theory and Computation",
    month = "January",
    number = "3",
    pages = "1351-1359",
    publisher = "American Chemical Society (ACS)",
    source = "Crossref",
    title = "Quantum Thermal Bath for Path Integral Molecular Dynamics Simulation",
    url = "https://doi.org/10.1021/acs.jctc.5b01146",
    volume = "12",
    year = "2016"
}

Close

Brousseau-Couture2020

Gabriel Antonius Veronique Brousseau-Couture, Michel Cote
Temperature dependence of the topological phase transition of BiTeI from first principles
Phys. Rev. Res. 2, 023185–023202 (2020)
URL: https://journals.aps.org/prresearch/abstract/10.1103/PhysRevResearch.2.023185
bibtex

@article{Brousseau-Couture2020,
    author = "Veronique Brousseau-Couture, Gabriel Antonius and Cote, Michel",
    title = "{Temperature dependence of the topological phase transition of BiTeI from first principles}",
    journal = "Phys. Rev. Res.",
    volume = "2",
    issue = "2",
    pages = "023185--023202",
    numpages = "0",
    year = "2020",
    month = "May",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevResearch.2.023185",
    url = "https://journals.aps.org/prresearch/abstract/10.1103/PhysRevResearch.2.023185"
}

Close

Brousseau-Couture2023

V{'e}ronique Brousseau-Couture, Xavier Gonze, Michel C{^o}t{'e}
Effect of spin-orbit coupling on the zero-point renormalization of the electronic band gap in cubic materials: First-principles calculations and generalized Fr"ohlich model
Phys. Rev. B 107, 115173 (2023)
URL: https://link.aps.org/doi/10.1103/PhysRevB.107.115173
bibtex

@article{Brousseau-Couture2023,
    author = "Brousseau-Couture, V{\'e}ronique and Gonze, Xavier and C{\^o}t{\'e}, Michel",
    journal = "Phys. Rev. B",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.107.115173",
    doi = "10.1103/PhysRevB.107.115173",
    pages = "115173",
    title = {Effect of spin-orbit coupling on the zero-point renormalization of the electronic band gap in cubic materials: First-principles calculations and generalized {Fr\"ohlich} model},
    volume = "107",
    year = "2023"
}

Close

Brouwer2021

Nils Brouwer, Vanina Recoules, Natalie Holzwarth, Marc Torrent
Calculation of optical properties with spin-orbit coupling for warm dense matter
Comput. Phys. Commun. 266, 108029 (2021)

bibtex

@article{Brouwer2021,
    author = "Brouwer, Nils and Recoules, Vanina and Holzwarth, Natalie and Torrent, Marc",
    journal = "Comput. Phys. Commun.",
    pages = "108029",
    title = "Calculation of optical properties with spin-orbit coupling for warm dense matter",
    volume = "266",
    year = "2021"
}

Close

Bruneval2006

Fabien Bruneval, Nathalie Vast, Lucia Reining
Effect of self-consistency on quasiparticles in solids
Phys. Rev. B 74, 045102 (2006)
URL: https://doi.org/10.1103/physrevb.74.045102
bibtex

@article{Bruneval2006,
    author = "Bruneval, Fabien and Vast, Nathalie and Reining, Lucia",
    doi = "10.1103/physrevb.74.045102",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "July",
    number = "4",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Effect of self-consistency on quasiparticles in solids",
    url = "https://doi.org/10.1103/physrevb.74.045102",
    volume = "74",
    year = "2006",
    pages = "045102"
}

Close

Bruneval2008

Fabien Bruneval, Xavier Gonze
Accurate GW self-energies in a plane-wave basis using only a few empty states: Towards large systems
Phys. Rev. B 78, 085125 (2008)
URL: https://doi.org/10.1103/physrevb.78.085125
bibtex

@article{Bruneval2008,
    author = "Bruneval, Fabien and Gonze, Xavier",
    doi = "10.1103/physrevb.78.085125",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "August",
    number = "8",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "{Accurate GW self}-energies in a plane-wave basis using only a few empty states: {Towards} large systems",
    url = "https://doi.org/10.1103/physrevb.78.085125",
    volume = "78",
    year = "2008",
    pages = "085125"
}

Close

Bruneval2012

Fabien Bruneval
Range-Separated Approach to the RPA Correlation Applied to the van der Waals Bond and to Diffusion of Defects
Phys. Rev. Lett. 108, 256403 (2012)
URL: https://doi.org/10.1103/physrevlett.108.256403
bibtex

@article{Bruneval2012,
    author = "Bruneval, Fabien",
    doi = "10.1103/physrevlett.108.256403",
    issn = "0031-9007, 1079-7114",
    journal = "Phys. Rev. Lett.",
    month = "June",
    number = "25",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Range-Separated Approach to the {RPA} Correlation Applied to the van der Waals Bond and to Diffusion of Defects",
    url = "https://doi.org/10.1103/physrevlett.108.256403",
    volume = "108",
    year = "2012",
    pages = "256403"
}

Close

Bruneval2014

Fabien Bruneval, Jean-Paul Crocombette, Xavier Gonze, Boris Dorado, Marc Torrent, François Jollet
Consistent treatment of charged systems within periodic boundary conditions: The projector augmented-wave and pseudopotential methods revisited
Phys. Rev. B 89, 045116 (2014)
URL: https://doi.org/10.1103/physrevb.89.045116
bibtex

@article{Bruneval2014,
    author = "Bruneval, Fabien and Crocombette, Jean-Paul and Gonze, Xavier and Dorado, Boris and Torrent, Marc and Jollet, François",
    doi = "10.1103/physrevb.89.045116",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "January",
    number = "4",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Consistent treatment of charged systems within periodic boundary conditions: {The} projector augmented-wave and pseudopotential methods revisited",
    url = "https://doi.org/10.1103/physrevb.89.045116",
    volume = "89",
    year = "2014",
    pages = "045116"
}

Close

Brunin2020

Guillaume Brunin, Henrique Pereira Coutada Miranda, Matteo Giantomassi, Miquel Royo, Massimiliano Stengel, Matthieu J. Verstraete, Xavier Gonze, Gian-Marco Rignanese, Geoffroy Hautier
Electron-Phonon beyond Fr"ohlich: Dynamical Quadrupoles in Polar and Covalent Solids
Phys. Rev. Lett. 125, 136601 (2020)
URL: https://link.aps.org/doi/10.1103/PhysRevLett.125.136601
bibtex

@article{Brunin2020,
    author = "Brunin, Guillaume and Miranda, Henrique Pereira Coutada and Giantomassi, Matteo and Royo, Miquel and Stengel, Massimiliano and Verstraete, Matthieu J. and Gonze, Xavier and Rignanese, Gian-Marco and Hautier, Geoffroy",
    title = {Electron-Phonon beyond {Fr\"ohlich}: Dynamical Quadrupoles in Polar and Covalent Solids},
    journal = "Phys. Rev. Lett.",
    volume = "125",
    issue = "13",
    pages = "136601",
    numpages = "6",
    year = "2020",
    month = "Sep",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevLett.125.136601",
    url = "https://link.aps.org/doi/10.1103/PhysRevLett.125.136601"
}

Close

Brunin2020b

Guillaume Brunin, Henrique Pereira Coutada Miranda, Matteo Giantomassi, Miquel Royo, Massimiliano Stengel, Matthieu J. Verstraete, Xavier Gonze, Gian-Marco Rignanese, Geoffroy Hautier
Phonon-limited electron mobility in Si, GaAs, and GaP with exact treatment of dynamical quadrupoles
Phys. Rev. B 102, 094308 (2020)
URL: https://link.aps.org/doi/10.1103/PhysRevB.102.094308
bibtex

@article{Brunin2020b,
    author = "Brunin, Guillaume and Miranda, Henrique Pereira Coutada and Giantomassi, Matteo and Royo, Miquel and Stengel, Massimiliano and Verstraete, Matthieu J. and Gonze, Xavier and Rignanese, Gian-Marco and Hautier, Geoffroy",
    title = "Phonon-limited electron mobility in Si, GaAs, and GaP with exact treatment of dynamical quadrupoles",
    journal = "Phys. Rev. B",
    volume = "102",
    issue = "9",
    pages = "094308",
    numpages = "16",
    year = "2020",
    month = "Sep",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.102.094308",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.102.094308"
}

Close

Bylander1990

D. M. Bylander, Leonard Kleinman, Seongbok Lee
Self-consistent calculations of the energy bands and bonding properties of \(B_1\)\(_2\)\(C_3\)
Phys. Rev. B 42, 1394–1403 (1990)
URL: https://link.aps.org/doi/10.1103/PhysRevB.42.1394
bibtex

@article{Bylander1990,
    author = "Bylander, D. M. and Kleinman, Leonard and Lee, Seongbok",
    title = "Self-consistent calculations of the energy bands and bonding properties of $B\_1$$\_2$$C\_3$",
    journal = "Phys. Rev. B",
    volume = "42",
    issue = "2",
    pages = "1394--1403",
    numpages = "0",
    year = "1990",
    month = "Jul",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.42.1394",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.42.1394"
}

Close

Caliste2008

D. Caliste, Y. Pouillon, M.J. Verstraete, V. Olevano, X. Gonze
Sharing electronic structure and crystallographic data with ETSF_IO
Comput. Phys. Commun. 179, 748-758 (2008)
URL: http://dx.doi.org/10.1016/j.cpc.2008.05.007
bibtex

@article{Caliste2008,
    author = "Caliste, D. and Pouillon, Y. and Verstraete, M.J. and Olevano, V. and Gonze, X.",
    doi = "10.1016/j.cpc.2008.05.007",
    number = "10",
    pages = "748-758",
    source = "Crossref",
    url = "http://dx.doi.org/10.1016/j.cpc.2008.05.007",
    volume = "179",
    journal = "Comput. Phys. Commun.",
    publisher = "Elsevier BV",
    title = "Sharing electronic structure and crystallographic data with {ETSF\\_IO}",
    issn = "0010-4655",
    year = "2008",
    month = "November"
}

Close

Calloni2005

A. Calloni, A. Dupasquier, R. Ferragut, P. Folegati, M. M. Iglesias, I. Makkonen, M. J. Puska
Positron localization effects on the Doppler broadening of the annihilation line: Aluminum as a case study
Phys. Rev. B 72, 054112 (2005)
URL: https://doi.org/10.1103/physrevb.72.054112
bibtex

@article{Calloni2005,
    author = "Calloni, A. and Dupasquier, A. and Ferragut, R. and Folegati, P. and Iglesias, M. M. and Makkonen, I. and Puska, M. J.",
    doi = "10.1103/physrevb.72.054112",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "August",
    number = "5",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Positron localization effects on the Doppler broadening of the annihilation line: {Aluminum} as a case study",
    url = "https://doi.org/10.1103/physrevb.72.054112",
    volume = "72",
    year = "2005",
    pages = "054112"
}

Close

Campillo1998

I. Campillo, J. M. Pitarke, A. G. Eguiluz
Electronic stopping power of aluminum crystal
Phys. Rev. B 58, 10307-10314 (1998)
URL: https://doi.org/10.1103/physrevb.58.10307
bibtex

@article{Campillo1998,
    author = "Campillo, I. and Pitarke, J. M. and Eguiluz, A. G.",
    doi = "10.1103/physrevb.58.10307",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "October",
    number = "16",
    pages = "10307-10314",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Electronic stopping power of aluminum crystal",
    url = "https://doi.org/10.1103/physrevb.58.10307",
    volume = "58",
    year = "1998"
}

Close

Cappellini1993

G. Cappellini, R. Del Sole, Lucia Reining, F. Bechstedt
Model dielectric function for semiconductors
Phys. Rev. B 47, 9892-9895 (1993)
URL: https://doi.org/10.1103/physrevb.47.9892
bibtex

@article{Cappellini1993,
    author = "Cappellini, G. and Del Sole, R. and Reining, Lucia and Bechstedt, F.",
    doi = "10.1103/physrevb.47.9892",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "April",
    number = "15",
    pages = "9892-9895",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Model dielectric function for semiconductors",
    url = "https://doi.org/10.1103/physrevb.47.9892",
    volume = "47",
    year = "1993"
}

Close

Caracas2006

Razvan Caracas, Ronald E Cohen
Theoretical determination of the Raman spectra of MgSiO\(_3\) perovskite and post-perovskite at high pressure
Geophysical Research Letters 33, L12S05 (2006)
URL: https://doi.org/10.1029/2006GL025736
bibtex

@article{Caracas2006,
    author = "Caracas, Razvan and Cohen, Ronald E",
    title = "Theoretical determination of the Raman spectra of MgSiO$\_3$ perovskite and post-perovskite at high pressure",
    journal = "Geophysical Research Letters",
    volume = "33",
    pages = "L12S05",
    number = "12",
    year = "2006",
    url = "https://doi.org/10.1029/2006GL025736",
    doi = "doi.org/10.1029/2006GL025736",
    publisher = "Wiley Online Library"
}

Close

Caracas2007

Razvan Caracas, R. E. Cohen
Prediction of polar ordered oxynitride perovskites
Appl. Phys. Lett. 91, 092902 (2007)
URL: https://doi.org/10.1063/1.2776370
bibtex

@article{Caracas2007,
    author = "Caracas, Razvan and Cohen, R. E.",
    doi = "10.1063/1.2776370",
    issn = "0003-6951, 1077-3118",
    journal = "Appl. Phys. Lett.",
    month = "August",
    number = "9",
    pages = "092902",
    publisher = "AIP Publishing",
    source = "Crossref",
    title = "Prediction of polar ordered oxynitride perovskites",
    url = "https://doi.org/10.1063/1.2776370",
    volume = "91",
    year = "2007"
}

Close

Caracas2007a

Razvan Caracas, R. E. Cohen
Post-perovskite phase in selected sesquioxides from density-functional calculations
Phys. Rev. B 76, 184101 (2007)
URL: https://doi.org/10.1103/physrevb.76.184101
bibtex

@article{Caracas2007a,
    author = "Caracas, Razvan and Cohen, R. E.",
    doi = "10.1103/physrevb.76.184101",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "November",
    number = "18",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Post-perovskite phase in selected sesquioxides from density-functional calculations",
    url = "https://doi.org/10.1103/physrevb.76.184101",
    volume = "76",
    year = "2007",
    pages = "184101"
}

Close

Caracas2008

Razvan Caracas
Dynamical Instabilities of Ice X
Phys. Rev. Lett. 101, 085502 (2008)
URL: https://doi.org/10.1103/physrevlett.101.085502
bibtex

@article{Caracas2008,
    author = "Caracas, Razvan",
    doi = "10.1103/physrevlett.101.085502",
    issn = "0031-9007, 1079-7114",
    journal = "Phys. Rev. Lett.",
    month = "August",
    number = "8",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Dynamical Instabilities of Ice {X}",
    url = "https://doi.org/10.1103/physrevlett.101.085502",
    volume = "101",
    year = "2008",
    pages = "085502"
}

Close

Carrier2007

Pierre Carrier, Stefan Rohra, Andreas G"{o}rling
General treatment of the singularities in Hartree-Fock and exact-exchange Kohn–Sham methods for solids
Phys. Rev. B 75, 205126 (2007)
URL: https://link.aps.org/doi/10.1103/PhysRevB.75.205126
bibtex

@article{Carrier2007,
    author = {Carrier, Pierre and Rohra, Stefan and G\"{o}rling, Andreas},
    title = "General treatment of the singularities in Hartree-Fock and exact-exchange {Kohn--Sham} methods for solids",
    journal = "Phys. Rev. B",
    volume = "75",
    issue = "20",
    pages = "205126",
    numpages = "10",
    year = "2007",
    month = "May",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.75.205126",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.75.205126"
}

Close

Casida1995

Mark E. Casida
Time-Dependent Density Functional Response Theory for Molecules
WORLD SCIENTIFIC (1995)isbn: 9789810224424, 9789812830586
URL: http://dx.doi.org/10.1142/9789812830586_0005
bibtex

@incollection{Casida1995,
    author = "Casida, Mark E.",
    doi = "10.1142/9789812830586\_0005",
    pages = "155-192",
    source = "Crossref",
    url = "http://dx.doi.org/10.1142/9789812830586\_0005",
    booktitle = "Recent Advances in Density Functional Methods",
    publisher = "WORLD SCIENTIFIC",
    title = "Time-Dependent Density Functional Response Theory for Molecules",
    issn = "2010-197X",
    isbn = "9789810224424, 9789812830586",
    year = "1995",
    month = "November"
}

Close

Casida1998

Mark E. Casida, Christine Jamorski, Kim C. Casida, Dennis R. Salahub
Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold
J. Chem. Phys. 108, 4439-4449 (1998)
URL: https://doi.org/10.1063/1.475855
bibtex

@article{Casida1998,
    author = "Casida, Mark E. and Jamorski, Christine and Casida, Kim C. and Salahub, Dennis R.",
    doi = "10.1063/1.475855",
    issn = "0021-9606, 1089-7690",
    journal = "J. Chem. Phys.",
    month = "March",
    number = "11",
    pages = "4439-4449",
    publisher = "AIP Publishing",
    source = "Crossref",
    title = "Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: {Characterization} and correction of the time-dependent local density approximation ionization threshold",
    url = "https://doi.org/10.1063/1.475855",
    volume = "108",
    year = "1998"
}

Close

Casida1998a

Mark E. Casida, Kim C. Casida, Dennis R. Salahub
Excited-state potential energy curves from time-dependent density-functional theory: A cross section of formaldehyde’s 1A1 manifold
International Journal of Quantum Chemistry 70, 933–941 (1998)
URL: https://doi.org/10.1002/(SICI)1097-461X(1998)70:⅘%3C933::AID-QUA39%3E3.0.CO;2-Z
bibtex

@article{Casida1998a,
    author = "Casida, Mark E. and Casida, Kim C. and Salahub, Dennis R.",
    title = "Excited-state potential energy curves from time-dependent density-functional theory: A cross section of formaldehyde's 1A1 manifold",
    journal = "International Journal of Quantum Chemistry",
    volume = "70",
    number = "4-5",
    publisher = "John Wiley \& Sons, Inc.",
    issn = "1097-461X",
    url = "https://doi.org/10.1002/(SICI)1097-461X(1998)70:4/5\%3C933::AID-QUA39\%3E3.0.CO;2-Z",
    pages = "933--941",
    keywords = "time-dependent density-functional theory, excited state surfaces, avoided crossings",
    year = "1998"
}

Close

Castellano2020

Alo"{\i}s Castellano, Francois Bottin, Boris Dorado, Johann Bouchet
Thermodynamic stabilization of \(\ensuremath\gamma\text\ensuremath-\mathrmU\ensuremath-\mathrmMo\) alloys: Effect of Mo content and temperature
Phys. Rev. B 101, 184111 (2020)
URL: https://link.aps.org/doi/10.1103/PhysRevB.101.184111
bibtex

@article{Castellano2020,
    author = {Castellano, Alo\"{\i}s and Bottin, Francois and Dorado, Boris and Bouchet, Johann},
    title = "Thermodynamic stabilization of $\ensuremath{\gamma}\text{\ensuremath{-}}\mathrm{U}\ensuremath{-}\mathrm{Mo}$ alloys: Effect of Mo content and temperature",
    journal = "Phys. Rev. B",
    volume = "101",
    issue = "18",
    pages = "184111",
    numpages = "11",
    year = "2020",
    month = "May",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.101.184111",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.101.184111"
}

Close

Castellano2022

Alo"{\i}s Castellano, François Bottin, Johann Bouchet, Antoine Levitt, Gabriel Stoltz
\(Ab\) initio canonical sampling based on variational inference
Phys. Rev. B 106, L161110 (2022)
URL: https://link.aps.org/doi/10.1103/PhysRevB.106.L161110
bibtex

@article{Castellano2022,
    author = {Castellano, Alo\"{\i}s and Bottin, François and Bouchet, Johann and Levitt, Antoine and Stoltz, Gabriel},
    title = "$Ab$ initio canonical sampling based on variational inference",
    journal = "Phys. Rev. B",
    volume = "106",
    issue = "16",
    pages = "L161110",
    numpages = "6",
    year = "2022",
    month = "Oct",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.106.L161110",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.106.L161110"
}

Close

Castellano_CPC316_2025

Aloïs Castellano, Romuald Béjaud, Pauline Richard, Olivier Nadeau, Clément Duval, Grégory Geneste, Gabriel Antonius, Johann Bouchet, Antoine Levitt, Gabriel Stoltz, François Bottin
Machine learning assisted canonical sampling (Mlacs)
Computer Physics Communications 316, 109730 (2025)
URL: https://www.sciencedirect.com/science/article/pii/S0010465525002322
bibtex

@article{Castellano_CPC316_2025,
    author = "Castellano, Aloïs and Béjaud, Romuald and Richard, Pauline and Nadeau, Olivier and Duval, Clément and Geneste, Grégory and Antonius, Gabriel and Bouchet, Johann and Levitt, Antoine and Stoltz, Gabriel and Bottin, François",
    title = "Machine learning assisted canonical sampling (Mlacs)",
    journal = "Computer Physics Communications",
    volume = "316",
    pages = "109730",
    year = "2025",
    issn = "0010-4655",
    doi = "https://doi.org/10.1016/j.cpc.2025.109730",
    url = "https://www.sciencedirect.com/science/article/pii/S0010465525002322"
}

Close

Castro2004

Alberto Castro, Miguel A.L. Marques, Angel Rubio
Propagators for the time-dependent Kohn–Sham equations
J. Chem. Phys. 121, 3425-3433 (2004)
URL: https://doi.org/10.1063/1.1774980
bibtex

@article{Castro2004,
    author = "Castro, Alberto and Marques, Miguel A.L. and Rubio, Angel",
    title = "Propagators for the time-dependent {Kohn--Sham} equations",
    journal = "J. Chem. Phys.",
    volume = "121",
    number = "8",
    pages = "3425-3433",
    year = "2004",
    doi = "10.1063/1.1774980",
    url = "https://doi.org/10.1063/1.1774980"
}

Close

Cazzaniga2010

Marco Cazzaniga, Lucia Caramella, Nicola Manini, Giovanni Onida
Ab initio intraband contributions to the optical properties of metals
Phys. Rev. B 82, 035104 (2010)
URL: http://link.aps.org/doi/10.1103/PhysRevB.82.035104
bibtex

@article{Cazzaniga2010,
    Author = "Cazzaniga, Marco and Caramella, Lucia and Manini, Nicola and Onida, Giovanni",
    journal = "Phys. Rev. B",
    Pages = "035104",
    Title = "Ab initio intraband contributions to the optical properties of metals",
    Volume = "82",
    Year = "2010",
    url = "http://link.aps.org/doi/10.1103/PhysRevB.82.035104"
}

Close

Ceperley1980

D. M. Ceperley, B. J. Alder
Ground State of the Electron Gas by a Stochastic Method
Phys. Rev. Lett. 45, 566–569 (1980)
URL: https://link.aps.org/doi/10.1103/PhysRevLett.45.566
bibtex

@article{Ceperley1980,
    author = "Ceperley, D. M. and Alder, B. J.",
    title = "Ground State of the Electron Gas by a Stochastic Method",
    journal = "Phys. Rev. Lett.",
    volume = "45",
    issue = "7",
    pages = "566--569",
    numpages = "0",
    year = "1980",
    month = "Aug",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevLett.45.566",
    url = "https://link.aps.org/doi/10.1103/PhysRevLett.45.566"
}

Close

Ceresoli2006

Davide Ceresoli, T. Thonhauser, David Vanderbilt, R. Resta
Orbital magnetization in crystalline solids: Multi-band insulators, Chern insulators, and metals
Phys. Rev. B 74, 024408 (2006)
URL: https://doi.org/10.1103/physrevb.74.024408
bibtex

@article{Ceresoli2006,
    author = "Ceresoli, Davide and Thonhauser, T. and Vanderbilt, David and Resta, R.",
    journal = "Phys. Rev. B",
    pages = "024408",
    title = "Orbital magnetization in crystalline solids: {Multi-band} insulators, Chern insulators, and metals",
    volume = "74",
    year = "2006",
    url = "https://doi.org/10.1103/physrevb.74.024408",
    doi = "10.1103/physrevb.74.024408",
    number = "2",
    source = "Crossref",
    publisher = "American Physical Society (APS)",
    issn = "1098-0121, 1550-235X",
    month = "July"
}

Close

Ceresoli2010

Davide Ceresoli, Uwe Gerstmann, Ari P. Seitsonen, Francesco Mauri
First-principles theory of orbital magnetization
Phys. Rev. B 81, 060409 (2010)
DOI: https://doi.org/10.1103/PhysRevB.81.060409
bibtex

@article{Ceresoli2010,
    author = "Ceresoli, Davide and Gerstmann, Uwe and Seitsonen, Ari P. and Mauri, Francesco",
    title = "First-principles theory of orbital magnetization",
    journal = "Phys. Rev. B",
    volume = "81",
    issue = "6",
    pages = "060409",
    numpages = "4",
    year = "2010",
    month = "Feb",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.81.060409"
}

Close

Ceresoli2010b

D. Ceresoli, N. Marzari, M. G. Lopez, T. Thonhauser
Ab initio converse NMR approach for pseudopotentials
Phys. Rev. B 81, 184424 (2010)
URL: http://dx.doi.org/10.1103/physrevb.81.184424
bibtex

@article{Ceresoli2010b,
    author = "Ceresoli, D. and Marzari, N. and Lopez, M. G. and Thonhauser, T.",
    pages = "184424",
    number = "18",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevb.81.184424",
    volume = "81",
    journal = "Phys. Rev. B",
    publisher = "American Physical Society (APS)",
    title = "Ab initio converse {NMR} approach for pseudopotentials",
    issn = "1098-0121, 1550-235X",
    year = "2010",
    month = "May"
}

Close

Ceriotti2014

Michele Ceriotti, Joshua More, David E. Manolopoulos
i-PI: A Python interface for ab initio path integral molecular dynamics simulations
Comput. Phys. Commun. 185, 1019-1026 (2014)
URL: https://www.sciencedirect.com/science/article/pii/S001046551300372X
bibtex

@article{Ceriotti2014,
    author = "Ceriotti, Michele and More, Joshua and Manolopoulos, David E.",
    title = "i-PI: A Python interface for ab initio path integral molecular dynamics simulations",
    journal = "Comput. Phys. Commun.",
    volume = "185",
    number = "3",
    pages = "1019-1026",
    year = "2014",
    issn = "0010-4655",
    doi = "https://doi.org/10.1016/j.cpc.2013.10.027",
    url = "https://www.sciencedirect.com/science/article/pii/S001046551300372X",
    keywords = "Path integral, Molecular dynamics,",
    abstract = "Recent developments in path integral methodology have significantly reduced the computational expense of including quantum mechanical effects in the nuclear motion in ab initio molecular dynamics simulations. However, the implementation of these developments requires a considerable programming effort, which has hindered their adoption. Here we describe i-PI, an interface written in Python that has been designed to minimise the effort required to bring state-of-the-art path integral techniques to an electronic structure program. While it is best suited to first principles calculations and path integral molecular dynamics, i-PI can also be used to perform classical molecular dynamics simulations, and can just as easily be interfaced with an empirical forcefield code. To give just one example of the many potential applications of the interface, we use it in conjunction with the CP2K electronic structure package to showcase the importance of nuclear quantum effects in high-pressure water. Program summary Program title: i-PI Catalogue identifier: AERN\_v1\_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AERN\_v1\_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: GNU General Public License, version 3 No. of lines in distributed program, including test data, etc.: 138626 No. of bytes in distributed program, including test data, etc.: 3128618 Distribution format: tar.gz Programming language: Python. Computer: Multiple architectures. Operating system: Linux, Mac OSX, Windows. RAM: Less than 256 Mb Classification: 7.7. External routines: NumPy Nature of problem: Bringing the latest developments in the modelling of nuclear quantum effects with path integral molecular dynamics to ab initio electronic structure programs with minimal implementational effort. Solution method: State-of-the-art path integral molecular dynamics techniques are implemented in a Python interface. Any electronic structure code can be patched to receive the atomic coordinates from the Python interface, and to return the forces and energy that are used to integrate the equations of motion. Restrictions: This code only deals with distinguishable particles. It does not include fermonic or bosonic exchanges between equivalent nuclei, which can become important at very low temperatures. Running time: Depends dramatically on the nature of the simulation being performed. A few minutes for short tests with empirical force fields, up to several weeks for production calculations with ab initio forces. The examples provided with the code run in less than an hour."
}

Close

Chabrier2019

G Chabrier, S Mazevet, Fran{\c{c}}ois Soubiran
A new equation of state for dense hydrogen–helium mixtures
Astrophys. J. 872, 51 (2019)

bibtex

@article{Chabrier2019,
    author = "Chabrier, G and Mazevet, S and Soubiran, Fran{\c{c}}ois",
    title = "A new equation of state for dense hydrogen--helium mixtures",
    journal = "Astrophys. J.",
    volume = "872",
    number = "1",
    pages = "51",
    year = "2019",
    publisher = "IOP Publishing"
}

Close

Charraud2021

Jean-Baptiste Charraud
Studies of Superhydrides by Ab-Initio and Machine Learning Accelerated Random Structure Searching
Universit'e Paris-Saclay (2021)
URL: https://tel.archives-ouvertes.fr/tel-03405328
bibtex

@phdthesis{Charraud2021,
    author = "Charraud, Jean-Baptiste",
    title = "Studies of Superhydrides by {Ab-Initio} and Machine Learning Accelerated Random Structure Searching",
    school = "Universit\'e Paris-Saclay",
    url = "https://tel.archives-ouvertes.fr/tel-03405328",
    langid = "english",
    year = "2021"
}

Close

Cheetham1983

A. K. Cheetham, D. A. O. Hope
Magnetic ordering and exchange effects in the antiferromagnetic solid solutions Mn\(_x\)Ni\(_1\)\(_-\)\(_x\)O
Phys. Rev. B 27, 6964–6967 (1983)
URL: https://link.aps.org/doi/10.1103/PhysRevB.27.6964
bibtex

@article{Cheetham1983,
    author = "Cheetham, A. K. and Hope, D. A. O.",
    title = "Magnetic ordering and exchange effects in the antiferromagnetic solid solutions Mn$\_{x}$Ni$\_1$$\_-$$\_x$O",
    journal = "Phys. Rev. B",
    volume = "27",
    issue = "11",
    pages = "6964--6967",
    numpages = "0",
    year = "1983",
    month = "Jun",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.27.6964",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.27.6964"
}

Close

Chelikowsky2000

James R Chelikowsky
The pseudopotential-density functional method applied to nanostructures
Journal of Physics D: Applied Physics 33, R33 (2000)
URL: http://stacks.iop.org/0022-3727/33/i=8/a=201
bibtex

@article{Chelikowsky2000,
    author = "Chelikowsky, James R",
    title = "The pseudopotential-density functional method applied to nanostructures",
    journal = "Journal of Physics D: Applied Physics",
    year = "2000",
    pages = "R33",
    volume = "33",
    number = "8",
    abstract = "In this review, I will describe the combination of pseudopotentials and density functional theory to determine the electronic structure of matter. This combination, called the pseudopotential-density functional method (PDFM), represents the most popular technique for examining a wide range of structural and electronic properties. I will illustrate applications of the PDFM to problems of current interest: nanostructures and other complex confined systems.",
    url = "http://stacks.iop.org/0022-3727/33/i=8/a=201"
}

Close

Chen2015

Wei Chen, Alfredo Pasquarello
Accurate band gaps of extended systems via efficient vertex corrections in \(GW\)
Phys. Rev. B 92, 041115 (2015)
URL: https://link.aps.org/doi/10.1103/PhysRevB.92.041115
bibtex

@article{Chen2015,
    author = "Chen, Wei and Pasquarello, Alfredo",
    title = "Accurate band gaps of extended systems via efficient vertex corrections in $GW$",
    journal = "Phys. Rev. B",
    volume = "92",
    issue = "4",
    pages = "041115",
    numpages = "5",
    year = "2015",
    month = "Jul",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.92.041115",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.92.041115"
}

Close

Chen2016

Wei Chen, Francesco Ambrosio, Giacomo Miceli, Alfredo Pasquarello
Ab initio Electronic Structure of Liquid Water
Phys. Rev. Lett. 117, 186401 (2016)
URL: https://link.aps.org/doi/10.1103/PhysRevLett.117.186401
bibtex

@article{Chen2016,
    author = "Chen, Wei and Ambrosio, Francesco and Miceli, Giacomo and Pasquarello, Alfredo",
    title = "Ab initio Electronic Structure of Liquid Water",
    journal = "Phys. Rev. Lett.",
    volume = "117",
    issue = "18",
    pages = "186401",
    numpages = "6",
    year = "2016",
    month = "Oct",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevLett.117.186401",
    url = "https://link.aps.org/doi/10.1103/PhysRevLett.117.186401"
}

Close

Chen2016a

Hanghui Chen, Andrew J. Millis
Spin-density functional theories and their \(+U\) and \(+J\) extensions: A comparative study of transition metals and transition metal oxides
Phys. Rev. B 93, 045133 (2016)
URL: https://link.aps.org/doi/10.1103/PhysRevB.93.045133
bibtex

@article{Chen2016a,
    author = "Chen, Hanghui and Millis, Andrew J.",
    title = "Spin-density functional theories and their $+U$ and $+J$ extensions: A comparative study of transition metals and transition metal oxides",
    journal = "Phys. Rev. B",
    volume = "93",
    issue = "4",
    pages = "045133",
    numpages = "8",
    year = "2016",
    month = "Jan",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.93.045133",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.93.045133"
}

Close

Chester1959

G. V. Chester, A. Thellung
On the Electrical Conductivity of Metals
Proc. Phys. Soc. 73, 745–766 (1959)
URL: https://doi.org/10.1088%2F0370-1328%2F73%2F5%2F308
bibtex

@article{Chester1959,
    author = "Chester, G. V. and Thellung, A.",
    title = "On the {{Electrical Conductivity}} of {{Metals}}",
    year = "1959",
    journal = "Proc. Phys. Soc.",
    shortjournal = "Proc. Phys. Soc.",
    volume = "73",
    number = "5",
    pages = "745--766",
    publisher = "IOP Publishing",
    issn = "0370-1328",
    doi = "10.1088/0370-1328/73/5/308",
    url = "https://doi.org/10.1088\%2F0370-1328\%2F73\%2F5\%2F308",
    langid = "english"
}

Close

Claes2022

Romain Claes, Guillaume Brunin, Matteo Giantomassi, Gian-Marco Rignanese, Geoffroy Hautier
Assessing the quality of relaxation-time approximations with fully automated computations of phonon-limited mobilities
Phys. Rev. B 106, 094302 (2022)
URL: https://link.aps.org/doi/10.1103/PhysRevB.106.094302
bibtex

@article{Claes2022,
    author = "Claes, Romain and Brunin, Guillaume and Giantomassi, Matteo and Rignanese, Gian-Marco and Hautier, Geoffroy",
    title = "Assessing the quality of relaxation-time approximations with fully automated computations of phonon-limited mobilities",
    journal = "Phys. Rev. B",
    volume = "106",
    issue = "9",
    pages = "094302",
    numpages = "6",
    year = "2022",
    month = "Sep",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.106.094302",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.106.094302"
}

Close

Clerouin2022

Jean Cl'erouin, Augustin Blanchet, Christophe Blancard, G'erald Faussurier, Fran\c{c}ois Soubiran, Mandy Bethkenhagen
Equivalence between pressure- and structure-defined ionization in hot dense carbon
Phys. Rev. E 106, 045204 (2022)
URL: https://link.aps.org/doi/10.1103/PhysRevE.106.045204
bibtex

@article{Clerouin2022,
    author = "Cl\'erouin, Jean and Blanchet, Augustin and Blancard, Christophe and Faussurier, G\'erald and Soubiran, Fran\c{c}ois and Bethkenhagen, Mandy",
    title = "Equivalence between pressure- and structure-defined ionization in hot dense carbon",
    journal = "Phys. Rev. E",
    volume = "106",
    issue = "4",
    pages = "045204",
    numpages = "11",
    year = "2022",
    month = "Oct",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevE.106.045204",
    url = "https://link.aps.org/doi/10.1103/PhysRevE.106.045204"
}

Close

Cococcioni2002

M. Cococcioni
A LDA+U study of selected iron compounds
SISSA (2002)
URL: https://iris.sissa.it/handle/20.500.11767/3939#
bibtex

@PHDTHESIS{Cococcioni2002,
    author = "Cococcioni, M.",
    title = "A {LDA+U} study of selected iron compounds",
    school = "SISSA",
    year = "2002",
    owner = "amadonb",
    timestamp = "2018.06.12",
    url = "https://iris.sissa.it/handle/20.500.11767/3939\#"
}

Close

Cococcioni2005

Matteo Cococcioni, Stefano de Gironcoli
Linear response approach to the calculation of the effective interaction parameters in the LDA+U method
Phys. Rev. B 71, 035105 (2005)
URL: https://doi.org/10.1103/physrevb.71.035105
bibtex

@article{Cococcioni2005,
    author = "Cococcioni, Matteo and de Gironcoli, Stefano",
    doi = "10.1103/physrevb.71.035105",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "January",
    number = "3",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Linear response approach to the calculation of the effective interaction parameters in the {LDA+U} method",
    url = "https://doi.org/10.1103/physrevb.71.035105",
    volume = "71",
    year = "2005",
    pages = "035105"
}

Close

Coh2023

Sinisa Coh
Classification of Materials with Phonon Angular Momentum and Microscopic Origin of Angular Momentum
Phys. Rev. B 108, 134307 (2023)
DOI: https://doi.org/10.1103/PhysRevB.108.134307
bibtex

@article{Coh2023,
    author = "Coh, Sinisa",
    title = "Classification of Materials with Phonon Angular Momentum and Microscopic Origin of Angular Momentum",
    year = "2023",
    journal = "Phys. Rev. B",
    volume = "108",
    number = "13",
    pages = "134307",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.108.134307"
}

Close

Cohen1988

Marvin L. Cohen, James R. Chelikowsky
Electronic Structure and Optical Properties of Semiconductors
Springer Berlin Heidelberg (1988)isbn: 9783642970825, 9783642970801
URL: https://doi.org/10.1007/978-3-642-97080-1
bibtex

@book{Cohen1988,
    author = "Cohen, Marvin L. and Chelikowsky, James R.",
    title = "Electronic Structure and Optical Properties of Semiconductors",
    volume = "75",
    year = "1988",
    publisher = "Springer Berlin Heidelberg",
    isbn = "9783642970825, 9783642970801",
    source = "Crossref",
    issn = "0171-1873",
    doi = "10.1007/978-3-642-97080-1",
    url = "https://doi.org/10.1007/978-3-642-97080-1"
}

Close

Cohen2000

Aron J Cohen, Nicholas C Handy
Assessment of exchange correlation functionals
Chemical Physics Letters 316, 160-166 (2000)
URL: http://dx.doi.org/10.1016/s0009-2614(99)01273-7
bibtex

@article{Cohen2000,
    author = "Cohen, Aron J and Handy, Nicholas C",
    publisher = "Elsevier BV",
    doi = "10.1016/s0009-2614(99)01273-7",
    title = "Assessment of exchange correlation functionals",
    url = "http://dx.doi.org/10.1016/s0009-2614(99)01273-7",
    journal = "Chemical Physics Letters",
    issn = "0009-2614",
    number = "1-2",
    month = "January",
    volume = "316",
    source = "Crossref",
    year = "2000",
    pages = "160-166"
}

Close

Cohen2001

Aron J. Cohen, Nicholas C. Handy
Dynamic correlation
Molecular Physics 99, 607-615 (2001)
URL: http://dx.doi.org/10.1080/00268970010023435
bibtex

@article{Cohen2001,
    author = "Cohen, Aron J. and Handy, Nicholas C.",
    publisher = "Informa UK Limited",
    doi = "10.1080/00268970010023435",
    title = "Dynamic correlation",
    url = "http://dx.doi.org/10.1080/00268970010023435",
    journal = "Molecular Physics",
    issn = "0026-8976, 1362-3028",
    number = "7",
    month = "April",
    volume = "99",
    source = "Crossref",
    year = "2001",
    pages = "607-615"
}

Close

Coleman2015

Piers Coleman
Introduction to Many-Body Physics
Cambridge University Press (2015)isbn: 9781139020916
URL: https://doi.org/10.1017/cbo9781139020916
bibtex

@book{Coleman2015,
    author = "Coleman, Piers",
    doi = "10.1017/cbo9781139020916",
    publisher = "Cambridge University Press",
    source = "Crossref",
    title = "Introduction to Many-Body Physics",
    url = "https://doi.org/10.1017/cbo9781139020916",
    year = "2015",
    isbn = "9781139020916"
}

Close

Colombo1991

L. Colombo, R. Resta, S. Baroni
Valence-band offsets at strained Si/Ge interfaces
Phys. Rev. B 44, 5572–5579 (1991)
URL: https://link.aps.org/doi/10.1103/PhysRevB.44.5572
bibtex

@article{Colombo1991,
    author = "Colombo, L. and Resta, R. and Baroni, S.",
    title = "Valence-band offsets at strained {Si/Ge} interfaces",
    journal = "Phys. Rev. B",
    volume = "44",
    issue = "11",
    pages = "5572--5579",
    numpages = "0",
    year = "1991",
    month = "Sep",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.44.5572",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.44.5572"
}

Close

Constantin2009

Lucian A. Constantin, Adrienn Ruzsinszky, John P. Perdew
Exchange-correlation energy functional based on the Airy-gas reference system
Phys. Rev. B 80, 035125 (2009)
URL: http://dx.doi.org/10.1103/physrevb.80.035125
bibtex

@article{Constantin2009,
    author = "Constantin, Lucian A. and Ruzsinszky, Adrienn and Perdew, John P.",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.80.035125",
    title = "Exchange-correlation energy functional based on the Airy-gas reference system",
    url = "http://dx.doi.org/10.1103/physrevb.80.035125",
    journal = "Phys. Rev. B",
    issn = "1098-0121, 1550-235X",
    number = "3",
    month = "July",
    volume = "80",
    source = "Crossref",
    year = "2009",
    pages = "035125"
}

Close

Constantin2011

Lucian A. Constantin, E. Fabiano, S. Laricchia, F. Della Sala
Semiclassical Neutral Atom as a Reference System in Density Functional Theory
Phys. Rev. Lett. 106, 186406 (2011)
URL: http://dx.doi.org/10.1103/physrevlett.106.186406
bibtex

@article{Constantin2011,
    author = "Constantin, Lucian A. and Fabiano, E. and Laricchia, S. and Della Sala, F.",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevlett.106.186406",
    title = "Semiclassical Neutral Atom as a Reference System in Density Functional Theory",
    url = "http://dx.doi.org/10.1103/physrevlett.106.186406",
    journal = "Phys. Rev. Lett.",
    issn = "0031-9007, 1079-7114",
    number = "18",
    month = "May",
    volume = "106",
    source = "Crossref",
    year = "2011",
    pages = "186406"
}

Close

Cooper2010

Valentino R. Cooper
Van der Waals density functional: An appropriate exchange functional
Phys. Rev. B 81, 161104 (2010)
URL: http://dx.doi.org/10.1103/physrevb.81.161104
bibtex

@article{Cooper2010,
    author = "Cooper, Valentino R.",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.81.161104",
    title = "Van der {Waals} density functional: {An} appropriate exchange functional",
    url = "http://dx.doi.org/10.1103/physrevb.81.161104",
    journal = "Phys. Rev. B",
    issn = "1098-0121, 1550-235X",
    number = "16",
    month = "April",
    volume = "81",
    source = "Crossref",
    year = "2010",
    pages = "161104"
}

Close

Cortona2012

Pietro Cortona
Note: Theoretical mixing coefficients for hybrid functionals
J. Chem. Phys. 136, 086101 (2012)
URL: http://dx.doi.org/10.1063/1.3690462
bibtex

@article{Cortona2012,
    author = "Cortona, Pietro",
    publisher = "AIP Publishing",
    doi = "10.1063/1.3690462",
    title = "Note: {Theoretical} mixing coefficients for hybrid functionals",
    url = "http://dx.doi.org/10.1063/1.3690462",
    journal = "J. Chem. Phys.",
    issn = "0021-9606, 1089-7690",
    number = "8",
    month = "February",
    volume = "136",
    source = "Crossref",
    year = "2012",
    pages = "086101"
}

Close

Czyzyk1994

M. T. Czyżyk, G. A. Sawatzky
Local-density functional and on-site correlations: The electronic structure of La2CuO4 and LaCuO3
Phys. Rev. B 49, 14211-14228 (1994)
URL: https://doi.org/10.1103/physrevb.49.14211
bibtex

@article{Czyzyk1994,
    author = "Czyżyk, M. T. and Sawatzky, G. A.",
    doi = "10.1103/physrevb.49.14211",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "May",
    number = "20",
    pages = "14211-14228",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Local-density functional and on-site correlations: The electronic structure of La2CuO4 and LaCuO3",
    url = "https://doi.org/10.1103/physrevb.49.14211",
    volume = "49",
    year = "1994"
}

Close

Dahlke2005

Erin E. Dahlke, Donald G. Truhlar
Improved Density Functionals for Water
J. Phys. Chem. B 109, 15677-15683 (2005)
DOI: https://doi.org/10.1021/jp052436c
bibtex

@article{Dahlke2005,
    author = "Dahlke, Erin E. and Truhlar, Donald G.",
    publisher = "American Chemical Society (ACS)",
    doi = "10.1021/jp052436c",
    title = "Improved Density Functionals for Water",
    journal = "J. Phys. Chem. B",
    issn = "1520-6106, 1520-5207",
    number = "33",
    month = "August",
    volume = "109",
    source = "Crossref",
    year = "2005",
    pages = "15677-15683"
}

Close

Dalcorso1994

Andrea Dal Corso, Raffaele Resta
Density-functional theory of macroscopic stress: Gradient-corrected calculations for crystalline Se
Phys. Rev. B 50, 4327–4331 (1994)
URL: https://link.aps.org/doi/10.1103/PhysRevB.50.4327
bibtex

@article{Dalcorso1994,
    author = "Dal Corso, Andrea and Resta, Raffaele",
    title = "Density-functional theory of macroscopic stress: Gradient-corrected calculations for crystalline {Se}",
    journal = "Phys. Rev. B",
    volume = "50",
    issue = "7",
    pages = "4327--4331",
    numpages = "0",
    year = "1994",
    month = "Aug",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.50.4327",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.50.4327"
}

Close

Damle2015

Anil Damle, Lin Lin, Lexing Ying
Compressed representation of Kohn–Sham orbitals via selected columns of the density matrix
Journal of Chemical Theory and Computation 11, 1463–1469 (2015)

bibtex

@article{Damle2015,
    author = "Damle, Anil and Lin, Lin and Ying, Lexing",
    title = "Compressed representation of {Kohn--Sham} orbitals via selected columns of the density matrix",
    journal = "Journal of Chemical Theory and Computation",
    volume = "11",
    number = "4",
    pages = "1463--1469",
    year = "2015",
    publisher = "ACS Publications"
}

Close

Damle2017

Anil Damle, Lin Lin, Lexing Ying
SCDM-k: Localized orbitals for solids via selected columns of the density matrix
Journal of Computational Physics 334, 1–15 (2017)

bibtex

@article{Damle2017,
    author = "Damle, Anil and Lin, Lin and Ying, Lexing",
    title = "SCDM-k: Localized orbitals for solids via selected columns of the density matrix",
    journal = "Journal of Computational Physics",
    volume = "334",
    pages = "1--15",
    year = "2017",
    publisher = "Elsevier"
}

Close

Damle2018

Anil Damle, Lin Lin
Disentanglement via entanglement: A unified method for Wannier localization
Multiscale Modeling \& Simulation 16, 1392–1410 (2018)

bibtex

@article{Damle2018,
    author = "Damle, Anil and Lin, Lin",
    title = "Disentanglement via entanglement: A unified method for Wannier localization",
    journal = "Multiscale Modeling \\& Simulation",
    volume = "16",
    number = "3",
    pages = "1392--1410",
    year = "2018",
    publisher = "SIAM"
}

Close

Dammak2009

Hichem Dammak, Yann Chalopin, Marine Laroche, Marc Hayoun, Jean-Jacques Greffet
Quantum Thermal Bath for Molecular Dynamics Simulation
Phys. Rev. Lett. 103, 190601 (2009)
URL: https://link.aps.org/doi/10.1103/PhysRevLett.103.190601
bibtex

@article{Dammak2009,
    author = "Dammak, Hichem and Chalopin, Yann and Laroche, Marine and Hayoun, Marc and Greffet, Jean-Jacques",
    doi = "10.1103/PhysRevLett.103.190601",
    issn = "1079-7114, 0031-9007",
    journal = "Phys. Rev. Lett.",
    month = "November",
    number = "19",
    pages = "190601",
    publisher = "American Physical Society",
    source = "Crossref",
    title = "Quantum Thermal Bath for Molecular Dynamics Simulation",
    url = "https://link.aps.org/doi/10.1103/PhysRevLett.103.190601",
    volume = "103",
    year = "2009"
}

Close

Daubechies1992

Ingrid Daubechies
Ten Lectures on Wavelets
Society for Industrial and Applied Mathematics (1992)isbn: 9780898712742, 9781611970104
URL: https://doi.org/10.1137/1.9781611970104
bibtex

@book{Daubechies1992,
    author = "Daubechies, Ingrid",
    title = "Ten Lectures on Wavelets",
    isbn = "9780898712742, 9781611970104",
    lccn = "lc92013201",
    series = "CBMS-NSF Regional Conference Series in Applied Mathematics",
    url = "https://doi.org/10.1137/1.9781611970104",
    year = "1992",
    publisher = "Society for Industrial and Applied Mathematics",
    doi = "10.1137/1.9781611970104",
    source = "Crossref",
    month = "January"
}

Close

DeGironcoli1995

Stefano de Gironcoli
Lattice dynamics of metals from density-functional perturbation theory
Phys. Rev. B 51, 6773–6776 (1995)
URL: https://link.aps.org/doi/10.1103/PhysRevB.51.6773
bibtex

@article{DeGironcoli1995,
    author = "de Gironcoli, Stefano",
    title = "Lattice dynamics of metals from density-functional perturbation theory",
    journal = "Phys. Rev. B",
    volume = "51",
    issue = "10",
    pages = "6773--6776",
    numpages = "0",
    year = "1995",
    month = "Mar",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.51.6773",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.51.6773"
}

Close

DePristo1987

Andrew E. DePristo, Joel D. Kress
Rational function representation for accurate exchange energy functionals
J. Chem. Phys. 86, 1425-1428 (1987)
URL: http://dx.doi.org/10.1063/1.452230
bibtex

@article{DePristo1987,
    author = "DePristo, Andrew E. and Kress, Joel D.",
    publisher = "AIP Publishing",
    doi = "10.1063/1.452230",
    title = "Rational function representation for accurate exchange energy functionals",
    url = "http://dx.doi.org/10.1063/1.452230",
    journal = "J. Chem. Phys.",
    issn = "0021-9606, 1089-7690",
    number = "3",
    month = "February",
    volume = "86",
    source = "Crossref",
    year = "1987",
    pages = "1425-1428"
}

Close

Dederichs1984

P. H. Dederichs, S. Bl"ugel, R. Zeller, H. Akai
Ground States of Constrained Systems: Application to Cerium Impurities
Phys. Rev. Lett. 53, 2512–2515 (1984)
URL: https://link.aps.org/doi/10.1103/PhysRevLett.53.2512
bibtex

@article{Dederichs1984,
    author = {Dederichs, P. H. and Bl\"ugel, S. and Zeller, R. and Akai, H.},
    title = "Ground States of Constrained Systems: Application to Cerium Impurities",
    journal = "Phys. Rev. Lett.",
    volume = "53",
    issue = "26",
    pages = "2512--2515",
    numpages = "0",
    year = "1984",
    month = "Dec",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevLett.53.2512",
    url = "https://link.aps.org/doi/10.1103/PhysRevLett.53.2512"
}

Close

Depondt2009

Ph Depondt, FG Mertens
Spin dynamics simulations of two-dimensional clusters with Heisenberg and dipole–dipole interactions
J. Phys.: Condens. Matter 21, 336005 (2009)

bibtex

@article{Depondt2009,
    author = "Depondt, Ph and Mertens, FG",
    title = "Spin dynamics simulations of two-dimensional clusters with Heisenberg and dipole--dipole interactions",
    journal = "J. Phys.: Condens. Matter",
    volume = "21",
    number = "33",
    pages = "336005",
    year = "2009",
    publisher = "IOP Publishing"
}

Close

Dewaele2008

Agnès Dewaele, Marc Torrent, Paul Loubeyre, Mohamed Mezouar
Compression curves of transition metals in the Mbar range: Experiments and projector augmented-wave calculations
Phys. Rev. B 78, 104102 (2008)
URL: http://dx.doi.org/10.1103/physrevb.78.104102
bibtex

@article{Dewaele2008,
    author = "Dewaele, Agnès and Torrent, Marc and Loubeyre, Paul and Mezouar, Mohamed",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.78.104102",
    title = "Compression curves of transition metals in the Mbar range: {Experiments} and projector augmented-wave calculations",
    url = "http://dx.doi.org/10.1103/physrevb.78.104102",
    journal = "Phys. Rev. B",
    pages = "104102",
    numpages = "13",
    issn = "1098-0121, 1550-235X",
    number = "10",
    month = "September",
    volume = "78",
    source = "Crossref",
    year = "2008"
}

Close

Dewaele2015

Agn`es Dewaele, Vincent Stutzmann, Johann Bouchet, Fran\ifmmode \mbox{\c{c}}\else \c{c}\fi{}ois Bottin, Florent Occelli, Mohamed Mezouar
High pressure-temperature phase diagram and equation of state of titanium
Phys. Rev. B 91, 134108 (2015)
URL: https://link.aps.org/doi/10.1103/PhysRevB.91.134108
bibtex

@article{Dewaele2015,
    author = "Dewaele, Agn\`es and Stutzmann, Vincent and Bouchet, Johann and Bottin, Fran\ifmmode \mbox{\c{c}}\else \c{c}\fi{}ois and Occelli, Florent and Mezouar, Mohamed",
    title = "High pressure-temperature phase diagram and equation of state of titanium",
    journal = "Phys. Rev. B",
    volume = "91",
    issue = "13",
    pages = "134108",
    numpages = "10",
    year = "2015",
    month = "Apr",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.91.134108",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.91.134108"
}

Close

Dion2004

M. Dion, H. Rydberg, E. Schr"{o}der, D. C. Langreth, B. I. Lundqvist
Van der Waals Density Functional for General Geometries
Phys. Rev. Lett. 92, 246401 (2004)
URL: https://doi.org/10.1103/physrevlett.92.246401
bibtex

@article{Dion2004,
    author = {Dion, M. and Rydberg, H. and Schr\"{o}der, E. and Langreth, D. C. and Lundqvist, B. I.},
    doi = "10.1103/physrevlett.92.246401",
    issn = "0031-9007, 1079-7114",
    journal = "Phys. Rev. Lett.",
    month = "June",
    number = "24",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Van der Waals Density Functional for General Geometries",
    url = "https://doi.org/10.1103/physrevlett.92.246401",
    volume = "92",
    year = "2004",
    pages = "246401"
}

Close

Dirac1930

P. A. M. Dirac
Note on Exchange Phenomena in the Thomas Atom
Math. Proc. Camb. Phil. Soc. 26, 376 (1930)
URL: http://dx.doi.org/10.1017/s0305004100016108
bibtex

@article{Dirac1930,
    author = "Dirac, P. A. M.",
    publisher = "Cambridge University Press (CUP)",
    doi = "10.1017/s0305004100016108",
    title = "Note on Exchange Phenomena in the {Thomas} Atom",
    url = "http://dx.doi.org/10.1017/s0305004100016108",
    journal = "Math. Proc. Camb. Phil. Soc.",
    issn = "0305-0041, 1469-8064",
    number = "03",
    month = "July",
    volume = "26",
    source = "Crossref",
    year = "1930",
    pages = "376"
}

Close

Djani2012

Hania Djani, Eric Bousquet, Abdelhafid Kellou, Philippe Ghosez
First-principles study of the ferroelectric Aurivillius phase Bi\(_2\)WO\(_6\)
Phys. Rev. B 86, 054107 (2012)
URL: http://dx.doi.org/10.1103/physrevb.86.054107
bibtex

@article{Djani2012,
    author = "Djani, Hania and Bousquet, Eric and Kellou, Abdelhafid and Ghosez, Philippe",
    doi = "10.1103/physrevb.86.054107",
    number = "5",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevb.86.054107",
    volume = "86",
    journal = "Phys. Rev. B",
    publisher = "American Physical Society (APS)",
    title = "First-principles study of the ferroelectric Aurivillius phase Bi$\_2$WO$\_6$",
    issn = "1098-0121, 1550-235X",
    year = "2012",
    month = "August",
    pages = "054107"
}

Close

Dobson2000

John F. Dobson, Jun Wang
Energy-optimized local exchange-correlation kernel for the electron gas: Application to van der Waals forces
Phys. Rev. B 62, 10038–10045 (2000)
URL: https://link.aps.org/doi/10.1103/PhysRevB.62.10038
bibtex

@article{Dobson2000,
    author = "Dobson, John F. and Wang, Jun",
    title = "Energy-optimized local exchange-correlation kernel for the electron gas: Application to van der Waals forces",
    journal = "Phys. Rev. B",
    volume = "62",
    issue = "15",
    pages = "10038--10045",
    numpages = "0",
    year = "2000",
    month = "Oct",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.62.10038",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.62.10038"
}

Close

Dolg2005

Michael Dolg
Improved relativistic energy-consistent pseudopotentials for 3d-transition metals
Theoretical Chemistry Accounts 114, 297–304 (2005)
URL: https://doi.org/10.1007/s00214-005-0679-3
bibtex

@article{Dolg2005,
    author = "Dolg, Michael",
    title = "Improved relativistic energy-consistent pseudopotentials for 3d-transition metals",
    journal = "Theoretical Chemistry Accounts",
    year = "2005",
    month = "Oct",
    volume = "114",
    number = "4",
    pages = "297--304",
    doi = "10.1007/s00214-005-0679-3",
    url = "https://doi.org/10.1007/s00214-005-0679-3"
}

Close

Dorado2009

Boris Dorado, Bernard Amadon, Michel Freyss, Marjorie Bertolus
DFT+U calculations of the ground state and metastable states of uranium dioxide
Phys. Rev. B 79, 235125 (2009)
URL: https://link.aps.org/doi/10.1103/PhysRevB.79.235125
bibtex

@article{Dorado2009,
    author = "Dorado, Boris and Amadon, Bernard and Freyss, Michel and Bertolus, Marjorie",
    title = "{DFT+U} calculations of the ground state and metastable states of uranium dioxide",
    journal = "Phys. Rev. B",
    volume = "79",
    issue = "23",
    pages = "235125",
    numpages = "8",
    year = "2009",
    month = "Jun",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.79.235125",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.79.235125"
}

Close

Drautz2019

Ralf Drautz
Atomic cluster expansion for accurate and transferable interatomic potentials
Phys. Rev. B 99, 014104 (2019)
URL: http://dx.doi.org/10.1103/PhysRevB.99.014104
bibtex

@article{Drautz2019,
    author = "Drautz, Ralf",
    title = "Atomic cluster expansion for accurate and transferable interatomic potentials",
    volume = "99",
    ISSN = "2469-9969",
    url = "http://dx.doi.org/10.1103/PhysRevB.99.014104",
    pages = "014104",
    number = "1",
    journal = "Phys. Rev. B",
    publisher = "American Physical Society (APS)",
    year = "2019",
    month = "January"
}

Close

Draxl2006

Claudia Ambrosch-Draxl, Jorge O. Sofo
Linear optical properties of solids within the full-potential linearized augmented planewave method
Comput. Phys. Commun. 175, 1-14 (2006)
URL: http://dx.doi.org/10.1016/j.cpc.2006.03.005
bibtex

@article{Draxl2006,
    author = "Ambrosch-Draxl, Claudia and Sofo, Jorge O.",
    doi = "10.1016/j.cpc.2006.03.005",
    number = "1",
    pages = "1-14",
    source = "Crossref",
    url = "http://dx.doi.org/10.1016/j.cpc.2006.03.005",
    volume = "175",
    journal = "Comput. Phys. Commun.",
    publisher = "Elsevier BV",
    title = "Linear optical properties of solids within the full-potential linearized augmented planewave method",
    issn = "0010-4655",
    year = "2006",
    month = "July"
}

Close

Duane1987

S. Duane, A.D. Kennedy, B. J. Pendleton, D. Roweth
Hybrid Monte Carlo
Phys. Lett. B 195, 216 (1987)
URL: https://doi.org/10.1016/0370-2693(87)91197-X
bibtex

@article{Duane1987,
    author = "Duane, S. and Kennedy, A.D. and Pendleton, B. J. and Roweth, D.",
    title = "Hybrid Monte Carlo",
    journal = "Phys. Lett. B",
    year = "1987",
    pages = "216",
    volume = "195",
    url = "https://doi.org/10.1016/0370-2693(87)91197-X"
}

Close

Edwards1985

D. Edwards, H. Philipp
Handbook of Optical Constants of Solids
Academic Press (1985)isbn: 978-0-08-054721-3
URL: https://doi.org/10.1016/C2009-0-20920-2
bibtex

@book{Edwards1985,
    author = "Edwards, D. and Philipp, H.",
    title = "Handbook of Optical Constants of Solids",
    isbn = "978-0-08-054721-3",
    publisher = "Academic Press",
    year = "1985",
    doi = "10.1016/C2009-0-20920-2",
    url = "https://doi.org/10.1016/C2009-0-20920-2"
}

Close

Eiguren2008

Asier Eiguren, Claudia Ambrosch-Draxl
Wannier interpolation scheme for phonon-induced potentials: Application to bulk \(\textMgB_2\), W, and the \((1\ifmmode\times\else\texttimes\fi1)\) H-covered W(110) surface
Phys._Rev.B 78, 045124 (2008)
URL: https://link.aps.org/doi/10.1103/PhysRevB.78.045124
bibtex

@article{Eiguren2008,
    author = "Eiguren, Asier and Ambrosch-Draxl, Claudia",
    title = "Wannier interpolation scheme for phonon-induced potentials: Application to bulk ${\text{MgB}}\_{2}$, W, and the $(1\ifmmode\times\else\texttimes\fi{}1)$ H-covered W(110) surface",
    journal = "Phys.\textasciitilde Rev.\textasciitilde B",
    volume = "78",
    issue = "4",
    pages = "045124",
    numpages = "8",
    year = "2008",
    month = "Jul",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.78.045124",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.78.045124"
}

Close

Engel1993

G. E. Engel, Behnam Farid
Generalized plasmon-pole model and plasmon band structures of crystals
Phys. Rev. B 47, 15931–15934 (1993)
URL: https://link.aps.org/doi/10.1103/PhysRevB.47.15931
bibtex

@article{Engel1993,
    author = "Engel, G. E. and Farid, Behnam",
    title = "Generalized plasmon-pole model and plasmon band structures of crystals",
    journal = "Phys. Rev. B",
    volume = "47",
    issue = "23",
    pages = "15931--15934",
    numpages = "0",
    year = "1993",
    month = "Jun",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.47.15931",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.47.15931"
}

Close

Eriksson2017

Olle Eriksson, Anders Bergman, Lars Bergqvist, Johan Hellsvik
Atomistic spin dynamics: foundations and applications
Oxford university press (2017)

bibtex

@book{Eriksson2017,
    author = "Eriksson, Olle and Bergman, Anders and Bergqvist, Lars and Hellsvik, Johan",
    title = "Atomistic spin dynamics: foundations and applications",
    year = "2017",
    publisher = "Oxford university press"
}

Close

Ernzerhof1999

Matthias Ernzerhof, Gustavo E. Scuseria
Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional
J. Chem. Phys. 110, 5029-5036 (1999)
URL: http://dx.doi.org/10.1063/1.478401
bibtex

@article{Ernzerhof1999,
    author = "Ernzerhof, Matthias and Scuseria, Gustavo E.",
    publisher = "AIP Publishing",
    doi = "10.1063/1.478401",
    title = "Assessment of the Perdew--{Burke}--Ernzerhof exchange-correlation functional",
    url = "http://dx.doi.org/10.1063/1.478401",
    journal = "J. Chem. Phys.",
    issn = "0021-9606, 1089-7690",
    number = "11",
    month = "March",
    volume = "110",
    source = "Crossref",
    year = "1999",
    pages = "5029-5036"
}

Close

Escorihuela-Sayalero2017

Carlos Escorihuela-Sayalero, Jacek C. Wojdeł, Jorge Iniguez
Efficient systematic scheme to construct second-principles lattice dynamical models
Phys. Rev. B 95, 094115 (2017)
URL: https://journals.aps.org/prb/pdf/10.1103/PhysRevB.95.094115
bibtex

@article{Escorihuela-Sayalero2017,
    author = "Escorihuela-Sayalero, Carlos and Wojdeł, Jacek C. and Iniguez, Jorge",
    title = "Efficient systematic scheme to construct second-principles lattice dynamical models",
    journal = "Phys. Rev. B",
    volume = "95",
    pages = "094115",
    numpages = "20",
    year = "2017",
    publisher = "American Physical Society",
    url = "https://journals.aps.org/prb/pdf/10.1103/PhysRevB.95.094115"
}

Close

Espejo2012

C. Espejo, T. Rangel, Y. Pouillon, A.H. Romero, X. Gonze
Wannier functions approach to van der Waals interactions in ABINIT
Comput. Phys. Commun. 183, 480-485 (2012)
URL: https://doi.org/10.1016/j.cpc.2011.11.003
bibtex

@article{Espejo2012,
    author = "Espejo, C. and Rangel, T. and Pouillon, Y. and Romero, A.H. and Gonze, X.",
    doi = "10.1016/j.cpc.2011.11.003",
    issn = "0010-4655",
    journal = "Comput. Phys. Commun.",
    month = "March",
    number = "3",
    pages = "480-485",
    publisher = "Elsevier BV",
    source = "Crossref",
    title = "Wannier functions approach to van der Waals interactions in {ABINIT}",
    url = "https://doi.org/10.1016/j.cpc.2011.11.003",
    volume = "183",
    year = "2012"
}

Close

Essin2010

Andrew M. Essin, Ari M. Turner, Joel E. Moore, David Vanderbilt
Orbital magnetoelectric coupling in band insulators
Phys. Rev. B 81, 205104 (2010)
URL: http://dx.doi.org/10.1103/physrevb.81.205104
bibtex

@article{Essin2010,
    author = "Essin, Andrew M. and Turner, Ari M. and Moore, Joel E. and Vanderbilt, David",
    doi = "10.1103/physrevb.81.205104",
    number = "20",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevb.81.205104",
    volume = "81",
    journal = "Phys. Rev. B",
    publisher = "American Physical Society (APS)",
    title = "Orbital magnetoelectric coupling in band insulators",
    issn = "1098-0121, 1550-235X",
    year = "2010",
    pages = "205104",
    numpages = "13",
    month = "May"
}

Close

Essin2010a

Andrew M Essin, Ari M Turner, Joel E Moore, David Vanderbilt
Orbital magnetoelectric coupling in band insulators
Phys. Rev. B 81, 205104 (2010)
URL: https://link.aps.org/doi/10.1103/PhysRevB.81.205104
bibtex

@article{Essin2010a,
    author = "Essin, Andrew M and Turner, Ari M and Moore, Joel E and Vanderbilt, David",
    title = "Orbital magnetoelectric coupling in band insulators",
    journal = "Phys. Rev. B",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.81.205104",
    doi = "10.1103/PhysRevB.81.205104",
    volume = "81",
    number = "20",
    pages = "205104",
    year = "2010",
    publisher = "APS"
}

Close

Euwema1969

R. N. Euwema, D. J. Stukel, T. C. Collins, J. S. Dewitt, D. G. Shankland
Crystalline Interpolation with Applications to Brillouin-Zone Averages and Energy-Band Interpolation
Phys. Rev. 178, 1419-1423 (1969)
URL: http://dx.doi.org/10.1103/physrev.178.1419
bibtex

@article{Euwema1969,
    author = "Euwema, R. N. and Stukel, D. J. and Collins, T. C. and Dewitt, J. S. and Shankland, D. G.",
    doi = "10.1103/physrev.178.1419",
    number = "3",
    pages = "1419-1423",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrev.178.1419",
    volume = "178",
    journal = "Phys. Rev.",
    publisher = "American Physical Society (APS)",
    title = "Crystalline Interpolation with Applications to {Brillouin}-Zone Averages and Energy-Band Interpolation",
    issn = "0031-899X",
    year = "1969",
    month = "February"
}

Close

Evans1983

Denis J. Evans, G.P. Morriss
The isothermal/isobaric molecular dynamics ensemble
Physics Letters A 98, 433 - 436 (1983)
URL: http://www.sciencedirect.com/science/article/pii/0375960183902566
bibtex

@article{Evans1983,
    author = "Evans, Denis J. and Morriss, G.P.",
    title = "The isothermal/isobaric molecular dynamics ensemble",
    journal = "Physics Letters A",
    volume = "98",
    number = "8",
    pages = "433 - 436",
    year = "1983",
    issn = "0375-9601",
    doi = "https://doi.org/10.1016/0375-9601(83)90256-6",
    url = "http://www.sciencedirect.com/science/article/pii/0375960183902566"
}

Close

Evans2014

Richard FL Evans, Weijia J Fan, Phanwadee Chureemart, Thomas A Ostler, Matthew OA Ellis, Roy W Chantrell
Atomistic spin model simulations of magnetic nanomaterials
J. Phys.: Condens. Matter 26, 103202 (2014)
URL: https://iopscience.iop.org/article/10.1088/0953-8984/26/10/103202/meta
bibtex

@article{Evans2014,
    author = "Evans, Richard FL and Fan, Weijia J and Chureemart, Phanwadee and Ostler, Thomas A and Ellis, Matthew OA and Chantrell, Roy W",
    title = "Atomistic spin model simulations of magnetic nanomaterials",
    journal = "J. Phys.: Condens. Matter",
    volume = "26",
    number = "10",
    pages = "103202",
    year = "2014",
    publisher = "IOP Publishing",
    url = "https://iopscience.iop.org/article/10.1088/0953-8984/26/10/103202/meta"
}

Close

Evarestov1983

Evarestov R. A., Smirnov V. P.
Special points of the brillouin zone and their use in the solid state theory
physica status solidi (b) 119, 9-40 (1983)
URL: https://onlinelibrary.wiley.com/doi/abs/10.1002/pssb.2221190102
bibtex

@article{Evarestov1983,
    author = "A., Evarestov R. and P., Smirnov V.",
    title = "Special points of the brillouin zone and their use in the solid state theory",
    journal = "physica status solidi (b)",
    volume = "119",
    number = "1",
    year = "1983",
    pages = "9-40",
    doi = "10.1002/pssb.2221190102",
    url = "https://onlinelibrary.wiley.com/doi/abs/10.1002/pssb.2221190102"
}

Close

Faleev2004

Sergey V. Faleev, Mark van Schilfgaarde, Takao Kotani
All-Electron Self-Consistent GW Approximation: Application to Si, MnO, and NiO
Phys. Rev. Lett. 93, 126406 (2004)
URL: http://dx.doi.org/10.1103/physrevlett.93.126406
bibtex

@article{Faleev2004,
    author = "Faleev, Sergey V. and van Schilfgaarde, Mark and Kotani, Takao",
    doi = "10.1103/physrevlett.93.126406",
    number = "12",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevlett.93.126406",
    volume = "93",
    pages = "126406",
    journal = "Phys. Rev. Lett.",
    publisher = "American Physical Society (APS)",
    title = "All-Electron Self-{Consistent GW Approximation:} {Application} to Si, {MnO,} and {NiO}",
    issn = "0031-9007, 1079-7114",
    year = "2004",
    month = "September"
}

Close

Falletta2022

Stefano Falletta, Alfredo Pasquarello
Polarons free from many-body self-interaction in density functional theory
Physical Review B 106, (2022)
URL: http://dx.doi.org/10.1103/PhysRevB.106.125119
bibtex

@article{Falletta2022,
    author = "Falletta, Stefano and Pasquarello, Alfredo",
    title = "Polarons free from many-body self-interaction in density functional theory",
    volume = "106",
    ISSN = "2469-9969",
    url = "http://dx.doi.org/10.1103/PhysRevB.106.125119",
    DOI = "10.1103/physrevb.106.125119",
    number = "12",
    journal = "Physical Review B",
    publisher = "American Physical Society (APS)",
    year = "2022",
    month = "September"
}

Close

Falletta2022a

Stefano Falletta, Alfredo Pasquarello
Many-Body Self-Interaction and Polarons
Physical Review Letters 129, (2022)
URL: http://dx.doi.org/10.1103/PhysRevLett.129.126401
bibtex

@article{Falletta2022a,
    author = "Falletta, Stefano and Pasquarello, Alfredo",
    title = "Many-Body Self-Interaction and Polarons",
    volume = "129",
    ISSN = "1079-7114",
    url = "http://dx.doi.org/10.1103/PhysRevLett.129.126401",
    DOI = "10.1103/physrevlett.129.126401",
    number = "12",
    journal = "Physical Review Letters",
    publisher = "American Physical Society (APS)",
    year = "2022",
    month = "September"
}

Close

Ferreira2008

Luiz G. Ferreira, Marcelo Marques, Lara K. Teles
Approximation to density functional theory for the calculation of band gaps of semiconductors
Phys. Rev. B 78, 125116 (2008)
URL: https://doi.org/10.1103/physrevb.78.125116
bibtex

@article{Ferreira2008,
    author = "Ferreira, Luiz G. and Marques, Marcelo and Teles, Lara K.",
    doi = "10.1103/physrevb.78.125116",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "September",
    number = "12",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Approximation to density functional theory for the calculation of band gaps of semiconductors",
    url = "https://doi.org/10.1103/physrevb.78.125116",
    volume = "78",
    year = "2008",
    pages = "125116"
}

Close

Fetter1971

A.L. Fetter, J.D. Walecka
Quantum Theory of Many-Particle Systems
McGraw-Hill, New York (1971)

bibtex

@book{Fetter1971,
    author = "Fetter, A.L. and Walecka, J.D.",
    journal = "McGraw-Hill, New York",
    pages = "",
    publisher = "McGraw-Hill, New York",
    title = "Quantum Theory of Many-Particle Systems",
    volume = "",
    year = "1971"
}

Close

Filatov1997

Filatov Michael, Thiel Walter
A nonlocal correlation energy density functional from a Coulomb hole model
International Journal of Quantum Chemistry 62, 603-616 (1997)
URL: https://doi.org/10.1002/(SICI)1097-461X(1997)62:6%3C603::AID-QUA4%3E3.0.CO;2-%23
bibtex

@article{Filatov1997,
    author = "Michael, Filatov and Walter, Thiel",
    title = "A nonlocal correlation energy density functional from a Coulomb hole model",
    journal = "International Journal of Quantum Chemistry",
    volume = "62",
    number = "6",
    pages = "603-616",
    year = "1997",
    url = "https://doi.org/10.1002/(SICI)1097-461X(1997)62:6\%3C603::AID-QUA4\%3E3.0.CO;2-\%23"
}

Close

Filatov1997a

Michael Filatov, Walter Thiel
A new gradient-corrected exchange-correlation density functional
Molecular Physics 91, 847-860 (1997)
URL: http://dx.doi.org/10.1080/002689797170950
bibtex

@article{Filatov1997a,
    author = "Filatov, Michael and Thiel, Walter",
    publisher = "Informa UK Limited",
    doi = "10.1080/002689797170950",
    title = "A new gradient-corrected exchange-correlation density functional",
    url = "http://dx.doi.org/10.1080/002689797170950",
    journal = "Molecular Physics",
    issn = "0026-8976, 1362-3028",
    number = "5",
    month = "August",
    volume = "91",
    source = "Crossref",
    year = "1997",
    pages = "847-860"
}

Close

Folegati2007

P. Folegati, I. Makkonen, R. Ferragut, M. J. Puska
Analysis of electron-positron momentum spectra of metallic alloys as supported by first-principles calculations
Phys. Rev. B 75, 054201 (2007)
URL: https://doi.org/10.1103/physrevb.75.054201
bibtex

@article{Folegati2007,
    author = "Folegati, P. and Makkonen, I. and Ferragut, R. and Puska, M. J.",
    doi = "10.1103/physrevb.75.054201",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "February",
    number = "5",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Analysis of electron-positron momentum spectra of metallic alloys as supported by first-principles calculations",
    url = "https://doi.org/10.1103/physrevb.75.054201",
    volume = "75",
    year = "2007",
    pages = "054201"
}

Close

Francis1990

G P Francis, M C Payne
Finite basis set corrections to total energy pseudopotential calculations
J. Phys.: Condens. Matter 2, 4395 (1990)
URL: http://stacks.iop.org/0953-8984/2/i=19/a=007
bibtex

@article{Francis1990,
    author = "Francis, G P and Payne, M C",
    title = "Finite basis set corrections to total energy pseudopotential calculations",
    journal = "J. Phys.: Condens. Matter",
    volume = "2",
    number = "19",
    pages = "4395",
    url = "http://stacks.iop.org/0953-8984/2/i=19/a=007",
    year = "1990"
}

Close

Fresard1997

Raymond Frésard, Gabriel Kotliar
Interplay of Mott transition and ferromagnetism in the orbitally degenerate Hubbard model
Phys. Rev. B 56, 12909-12915 (1997)
URL: https://doi.org/10.1103/physrevb.56.12909
bibtex

@article{Fresard1997,
    author = "Frésard, Raymond and Kotliar, Gabriel",
    doi = "10.1103/physrevb.56.12909",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "November",
    number = "20",
    pages = "12909-12915",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Interplay of Mott transition and ferromagnetism in the orbitally degenerate Hubbard model",
    url = "https://doi.org/10.1103/physrevb.56.12909",
    volume = "56",
    year = "1997"
}

Close

Freund1995

Roland W. Freund, Noël M. Nachtigal
Software for simplified Lanczos and QMR algorithms
Applied Numerical Mathematics 19, 319-341 (1995)
URL: https://doi.org/10.1016/0168-9274(95)00089-5
bibtex

@article{Freund1995,
    author = "Freund, Roland W. and Nachtigal, Noël M.",
    doi = "10.1016/0168-9274(95)00089-5",
    issn = "0168-9274",
    journal = "Applied Numerical Mathematics",
    month = "December",
    number = "3",
    pages = "319-341",
    publisher = "Elsevier BV",
    source = "Crossref",
    title = "Software for simplified {Lanczos} and {QMR} algorithms",
    url = "https://doi.org/10.1016/0168-9274(95)00089-5",
    volume = "19",
    year = "1995"
}

Close

Fuchs1999

Martin Fuchs, Matthias Scheffler
Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory
Comput. Phys. Commun. 119, 67-98 (1999)
URL: https://doi.org/10.1016/s0010-4655(98)00201-x
bibtex

@article{Fuchs1999,
    author = "Fuchs, Martin and Scheffler, Matthias",
    doi = "10.1016/s0010-4655(98)00201-x",
    issn = "0010-4655",
    journal = "Comput. Phys. Commun.",
    month = "June",
    number = "1",
    pages = "67-98",
    publisher = "Elsevier BV",
    source = "Crossref",
    title = "Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory",
    url = "https://doi.org/10.1016/s0010-4655(98)00201-x",
    volume = "119",
    year = "1999"
}

Close

Fuentealba1995

P. Fuentealba, O. Reyes
Further evidence of the conjoint correction to the local kinetic and exchange energy density functionals
Chemical Physics Letters 232, 31-34 (1995)
URL: http://dx.doi.org/10.1016/0009-2614(94)01321-l
bibtex

@article{Fuentealba1995,
    author = "Fuentealba, P. and Reyes, O.",
    publisher = "Elsevier BV",
    doi = "10.1016/0009-2614(94)01321-l",
    title = "Further evidence of the conjoint correction to the local kinetic and exchange energy density functionals",
    url = "http://dx.doi.org/10.1016/0009-2614(94)01321-l",
    journal = "Chemical Physics Letters",
    issn = "0009-2614",
    number = "1-2",
    month = "January",
    volume = "232",
    source = "Crossref",
    year = "1995",
    pages = "31-34"
}

Close

Furness2020

James W. Furness, Aaron D. Kaplan, Jinliang Ning, John P. Perdew, Jianwei Sun
Accurate and Numerically Efficient r\(^2\)SCAN Meta-Generalized Gradient Approximation
J. Phys. Chem. Lett. 11, 8208–8215 (2020)
URL: https://doi.org/10.1021/acs.jpclett.0c02405
bibtex

@article{Furness2020,
    author = "Furness, James W. and Kaplan, Aaron D. and Ning, Jinliang and Perdew, John P. and Sun, Jianwei",
    title = "Accurate and {{Numerically Efficient {r$^2$SCAN} Meta-Generalized Gradient Approximation}}",
    year = "2020",
    journal = "J. Phys. Chem. Lett.",
    shortjournal = "J. Phys. Chem. Lett.",
    volume = "11",
    number = "19",
    pages = "8208--8215",
    publisher = "American Chemical Society",
    doi = "10.1021/acs.jpclett.0c02405",
    url = "https://doi.org/10.1021/acs.jpclett.0c02405"
}

Close

GaalNagy2006

Katalin Ga'al-Nagy, Dieter Strauch
Phonons in the \(\beta\)-tin,Imma, and sh phases of silicon from ab initio calculations
Phys. Rev. B 73, 014117 (2006)
URL: http://dx.doi.org/10.1103/physrevb.73.014117
bibtex

@article{GaalNagy2006,
    author = "Ga\'al-Nagy, Katalin and Strauch, Dieter",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.73.014117",
    title = "Phonons in the $\beta$-{tin,Imma,} and sh phases of silicon from ab initio calculations",
    url = "http://dx.doi.org/10.1103/physrevb.73.014117",
    journal = "Phys. Rev. B",
    issn = "1098-0121, 1550-235X",
    number = "1",
    month = "January",
    volume = "73",
    source = "Crossref",
    year = "2006",
    pages = "014117"
}

Close

Gajdo2006

M. Gajdoš, K. Hummer, G. Kresse, J. Furthm"uller, F. Bechstedt
Linear optical properties in the projector-augmented wave methodology
Phys. Rev. B 73, 045112 (2006)
URL: https://link.aps.org/doi/10.1103/PhysRevB.73.045112
bibtex

@article{Gajdo2006,
    author = {Gajdoš, M. and Hummer, K. and Kresse, G. and Furthm\"uller, J. and Bechstedt, F.},
    title = "Linear optical properties in the projector-augmented wave methodology",
    journal = "Phys. Rev. B",
    volume = "73",
    issue = "4",
    pages = "045112",
    numpages = "9",
    year = "2006",
    month = "Jan",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.73.045112",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.73.045112"
}

Close

Ganose2025

Alex M. Ganose, Hrushikesh Sahasrabuddhe, Mark Asta, Kevin Beck, Tathagata Biswas, Alexander Bonkowski, Joana Bustamante, Xin Chen, Yuan Chiang, Daryl C. Chrzan, Jacob Clary, Orion A. Cohen, Christina Ertural, Max C. Gallant, Janine George, Sophie Gerits, Rhys E. A. Goodall, Rishabh D. Guha, Geoffroy Hautier, Matthew Horton, T. J. Inizan, Aaron D. Kaplan, Ryan S. Kingsbury, Matthew C. Kuner, Bryant Li, Xavier Linn, Matthew J. McDermott, Rohith Srinivaas Mohanakrishnan, Aakash N. Naik, Jeffrey B. Neaton, Shehan M. Parmar, Kristin A. Persson, Guido Petretto, Thomas A. R. Purcell, Francesco Ricci, Benjamin Rich, Janosh Riebesell, Gian-Marco Rignanese, Andrew S. Rosen, Matthias Scheffler, Jonathan Schmidt, Jimmy-Xuan Shen, Andrei Sobolev, Ravishankar Sundararaman, Cooper Tezak, Victor Trinquet, Joel B. Varley, Derek Vigil-Fowler, Duo Wang, David Waroquiers, Mingjian Wen, Han Yang, Hui Zheng, Jiongzhi Zheng, Zhuoying Zhu, Anubhav Jain
Atomate2: modular workflows for materials science
Digital Discovery 4, 1944–1973 (2025)
DOI: https://doi.org/10.1039/D5DD00019J
bibtex

@article{Ganose2025,
    author = "Ganose, Alex M. and Sahasrabuddhe, Hrushikesh and Asta, Mark and Beck, Kevin and Biswas, Tathagata and Bonkowski, Alexander and Bustamante, Joana and Chen, Xin and Chiang, Yuan and Chrzan, Daryl C. and Clary, Jacob and Cohen, Orion A. and Ertural, Christina and Gallant, Max C. and George, Janine and Gerits, Sophie and Goodall, Rhys E. A. and Guha, Rishabh D. and Hautier, Geoffroy and Horton, Matthew and Inizan, T. J. and Kaplan, Aaron D. and Kingsbury, Ryan S. and Kuner, Matthew C. and Li, Bryant and Linn, Xavier and McDermott, Matthew J. and Mohanakrishnan, Rohith Srinivaas and Naik, Aakash N. and Neaton, Jeffrey B. and Parmar, Shehan M. and Persson, Kristin A. and Petretto, Guido and Purcell, Thomas A. R. and Ricci, Francesco and Rich, Benjamin and Riebesell, Janosh and Rignanese, Gian-Marco and Rosen, Andrew S. and Scheffler, Matthias and Schmidt, Jonathan and Shen, Jimmy-Xuan and Sobolev, Andrei and Sundararaman, Ravishankar and Tezak, Cooper and Trinquet, Victor and Varley, Joel B. and Vigil-Fowler, Derek and Wang, Duo and Waroquiers, David and Wen, Mingjian and Yang, Han and Zheng, Hui and Zheng, Jiongzhi and Zhu, Zhuoying and Jain, Anubhav",
    title = "{Atomate2: modular workflows for materials science}",
    journal = "Digital Discovery",
    volume = "4",
    number = "7",
    pages = "1944--1973",
    year = "2025",
    month = "July",
    issn = "2635-098X",
    publisher = "RSC",
    doi = "10.1039/D5DD00019J"
}

Close

Garcia2018

Alberto García, Matthieu J. Verstraete, Yann Pouillon, Javier Junquera
The psml format and library for norm-conserving pseudopotential data curation and interoperability
Comput. Phys. Commun. 227, 51-71 (2018)
URL: http://dx.doi.org/10.1016/j.cpc.2018.02.011
bibtex

@article{Garcia2018,
    author = "García, Alberto and Verstraete, Matthieu J. and Pouillon, Yann and Junquera, Javier",
    doi = "10.1016/j.cpc.2018.02.011",
    pages = "51-71",
    source = "Crossref",
    url = "http://dx.doi.org/10.1016/j.cpc.2018.02.011",
    volume = "227",
    journal = "Comput. Phys. Commun.",
    publisher = "Elsevier BV",
    title = "The psml format and library for norm-conserving pseudopotential data curation and interoperability",
    issn = "0010-4655",
    year = "2018",
    month = "June"
}

Close

Garcia2020

Alberto García, Nick Papior, Arsalan Akhtar, Emilio Artacho, Volker Blum, Emanuele Bosoni, Pedro Brandimarte, Mads Brandbyge, J. I. Cerdá, Fabiano Corsetti, Ramón Cuadrado, Vladimir Dikan, Jaime Ferrer, Julian Gale, Pablo García-Fernández, V. M. García-Suárez, Sandra García, Georg Huhs, Sergio Illera, Richard Korytár, Peter Koval, Irina Lebedeva, Lin Lin, Pablo López-Tarifa, Sara G. Mayo, Stephan Mohr, Pablo Ordejón, Andrei Postnikov, Yann Pouillon, Miguel Pruneda, Roberto Robles, Daniel Sánchez-Portal, Jose M. Soler, Rafi Ullah, Victor Wen-zhe Yu, Javier Junquera
Siesta: Recent developments and applications
J. Chem. Phys. 152, 204108 (2020)
URL: https://doi.org/10.1063/5.0005077
bibtex

@article{Garcia2020,
    author = "García, Alberto and Papior, Nick and Akhtar, Arsalan and Artacho, Emilio and Blum, Volker and Bosoni, Emanuele and Brandimarte, Pedro and Brandbyge, Mads and Cerdá, J. I. and Corsetti, Fabiano and Cuadrado, Ramón and Dikan, Vladimir and Ferrer, Jaime and Gale, Julian and García-Fernández, Pablo and García-Suárez, V. M. and García, Sandra and Huhs, Georg and Illera, Sergio and Korytár, Richard and Koval, Peter and Lebedeva, Irina and Lin, Lin and López-Tarifa, Pablo and Mayo, Sara G. and Mohr, Stephan and Ordejón, Pablo and Postnikov, Andrei and Pouillon, Yann and Pruneda, Miguel and Robles, Roberto and Sánchez-Portal, Daniel and Soler, Jose M. and Ullah, Rafi and Yu, Victor Wen-zhe and Junquera, Javier",
    title = "Siesta: Recent developments and applications",
    journal = "J. Chem. Phys.",
    volume = "152",
    number = "20",
    pages = "204108",
    year = "2020",
    month = "05",
    issn = "0021-9606",
    doi = "10.1063/5.0005077",
    url = "https://doi.org/10.1063/5.0005077"
}

Close

Garrity2014

Kevin F. Garrity, Joseph W. Bennett, Karin M. Rabe, David Vanderbilt
Pseudopotentials for high-throughput DFT calculations
Comput. Mater. Sci. 81, 446-452 (2014)
URL: https://doi.org/10.1016/j.commatsci.2013.08.053
bibtex

@article{Garrity2014,
    author = "Garrity, Kevin F. and Bennett, Joseph W. and Rabe, Karin M. and Vanderbilt, David",
    doi = "10.1016/j.commatsci.2013.08.053",
    issn = "0927-0256",
    journal = "Comput. Mater. Sci.",
    month = "January",
    pages = "446-452",
    publisher = "Elsevier BV",
    source = "Crossref",
    title = "Pseudopotentials for high-throughput {DFT} calculations",
    url = "https://doi.org/10.1016/j.commatsci.2013.08.053",
    volume = "81",
    year = "2014"
}

Close

Gavini2023

Vikram Gavini, Stefano Baroni, Volker Blum, David R Bowler, Alexander Buccheri, James R Chelikowsky, Sambit Das, William Dawson, Pietro Delugas, Mehmet Dogan, Claudia Draxl, Giulia Galli, Luigi Genovese, Paolo Giannozzi, Matteo Giantomassi, Xavier Gonze, Marco Govoni, Fran\c{c}ois Gygi, Andris Gulans, John M Herbert, Sebastian Kokott, Thomas D K"{u}hne, Kai-Hsin Liou, Tsuyoshi Miyazaki, Phani Motamarri, Ayako Nakata, John E Pask, Christian Plessl, Laura E Ratcliff, Ryan M Richard, Mariana Rossi, Robert Schade, Matthias Scheffler, Ole Sch"{u}tt, Phanish Suryanarayana, Marc Torrent, Lionel Truflandier, Theresa L Windus, Qimen Xu, Victor W-Z Yu, D Perez
Roadmap on electronic structure codes in the exascale era
Modell. Simul. Mater. Sci. Eng. 31, 063301 (2023)
URL: http://dx.doi.org/10.1088/1361-651X/acdf06
bibtex

@article{Gavini2023,
    author = {Gavini, Vikram and Baroni, Stefano and Blum, Volker and Bowler, David R and Buccheri, Alexander and Chelikowsky, James R and Das, Sambit and Dawson, William and Delugas, Pietro and Dogan, Mehmet and Draxl, Claudia and Galli, Giulia and Genovese, Luigi and Giannozzi, Paolo and Giantomassi, Matteo and Gonze, Xavier and Govoni, Marco and Gygi, Fran\c{c}ois and Gulans, Andris and Herbert, John M and Kokott, Sebastian and K\"{u}hne, Thomas D and Liou, Kai-Hsin and Miyazaki, Tsuyoshi and Motamarri, Phani and Nakata, Ayako and Pask, John E and Plessl, Christian and Ratcliff, Laura E and Richard, Ryan M and Rossi, Mariana and Schade, Robert and Scheffler, Matthias and Sch\"{u}tt, Ole and Suryanarayana, Phanish and Torrent, Marc and Truflandier, Lionel and Windus, Theresa L and Xu, Qimen and Yu, Victor W-Z and Perez, D},
    title = "Roadmap on electronic structure codes in the exascale era",
    volume = "31",
    ISSN = "1361-651X",
    url = "http://dx.doi.org/10.1088/1361-651X/acdf06",
    DOI = "10.1088/1361-651x/acdf06",
    number = "6",
    journal = "Modell. Simul. Mater. Sci. Eng.",
    publisher = "IOP Publishing",
    year = "2023",
    month = "August",
    pages = "063301"
}

Close

GellMann1957

Murray Gell-Mann, Keith A. Brueckner
Correlation Energy of an Electron Gas at High Density
Phys. Rev. 106, 364-368 (1957)
URL: http://dx.doi.org/10.1103/physrev.106.364
bibtex

@article{GellMann1957,
    author = "Gell-Mann, Murray and Brueckner, Keith A.",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrev.106.364",
    title = "Correlation Energy of an Electron Gas at High Density",
    url = "http://dx.doi.org/10.1103/physrev.106.364",
    journal = "Phys. Rev.",
    issn = "0031-899X",
    number = "2",
    month = "April",
    volume = "106",
    source = "Crossref",
    year = "1957",
    pages = "364-368"
}

Close

Gendron2022

F Gendron, N Cliche, B Amadon
Role of pressure on electronic, magnetic and structural properties at iron’s Curie temperature: a DFT + DMFT study
J. Phys.: Condens. Matter 34, 464003 (2022)
URL: https://dx.doi.org/10.1088/1361-648X/ac8fd0
bibtex

@article{Gendron2022,
    author = "Gendron, F and Cliche, N and Amadon, B",
    abstract = "We use the combination of density functional theory and dynamical mean-field theory to compute the Curie temperature of the iron body-centered cubic α phase and probe its pressure dependence. Our calculations reveal that shows a decrease which is very weak over a domain of pressures that is much larger than the stability domain of the α phase. This is consistent with the experimental results. We highlight the importance of the Hund’s coupling J not only on the electronic and magnetic properties but also on the structural properties. Lastly, we analyze the electronic and magnetic properties under pressure and discuss the evolution of magnetic moments in both phases in relation to the change of Curie temperature.",
    doi = "10.1088/1361-648X/ac8fd0",
    journal = "J. Phys.: Condens. Matter",
    month = "sep",
    number = "46",
    pages = "464003",
    publisher = "IOP Publishing",
    title = "Role of pressure on electronic, magnetic and structural properties at iron’s Curie temperature: a {DFT + DMFT} study",
    url = "https://dx.doi.org/10.1088/1361-648X/ac8fd0",
    volume = "34",
    year = "2022"
}

Close

Geneste2012

Grégory Geneste, Marc Torrent, François Bottin, Paul Loubeyre
Strong Isotope Effect in Phase II of Dense Solid Hydrogen and Deuterium
Phys. Rev. Lett. 109, 155303 (2012)
URL: https://doi.org/10.1103/physrevlett.109.155303
bibtex

@article{Geneste2012,
    author = "Geneste, Grégory and Torrent, Marc and Bottin, François and Loubeyre, Paul",
    doi = "10.1103/physrevlett.109.155303",
    issn = "0031-9007, 1079-7114",
    journal = "Phys. Rev. Lett.",
    month = "October",
    number = "15",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Strong Isotope Effect in Phase {II} of Dense Solid Hydrogen and Deuterium",
    url = "https://doi.org/10.1103/physrevlett.109.155303",
    volume = "109",
    year = "2012",
    pages = "155303"
}

Close

Geneste2015

Grégory Geneste, Alistar Ottochian, Jessica Hermet, Guilhem Dezanneau
Proton transport in barium stannate: Classical, semi-classical and quantum regimes
Phys. Chem. Chem. Phys. 17, 19104-19118 (2015)
URL: https://doi.org/10.1039/c5cp01216c
bibtex

@article{Geneste2015,
    author = "Geneste, Grégory and Ottochian, Alistar and Hermet, Jessica and Dezanneau, Guilhem",
    doi = "10.1039/c5cp01216c",
    issn = "1463-9076, 1463-9084",
    journal = "Phys. Chem. Chem. Phys.",
    number = "29",
    pages = "19104-19118",
    publisher = "Royal Society of Chemistry (RSC)",
    source = "Crossref",
    title = "Proton transport in barium stannate: {Classical,} semi-classical and quantum regimes",
    url = "https://doi.org/10.1039/c5cp01216c",
    volume = "17",
    year = "2015"
}

Close

Geneste2017

Gr'egory Geneste, Bernard Amadon, Marc Torrent, Guilhem Dezanneau
DFT+\(U\) study of self-trapping, trapping, and mobility of oxygen-type hole polarons in barium stannate
Phys. Rev. B 96, 134123 (2017)
URL: https://link.aps.org/doi/10.1103/PhysRevB.96.134123
bibtex

@article{Geneste2017,
    author = "Geneste, Gr\'egory and Amadon, Bernard and Torrent, Marc and Dezanneau, Guilhem",
    title = "DFT+$U$ study of self-trapping, trapping, and mobility of oxygen-type hole polarons in barium stannate",
    journal = "Phys. Rev. B",
    volume = "96",
    issue = "13",
    pages = "134123",
    numpages = "13",
    year = "2017",
    month = "Oct",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.96.134123",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.96.134123"
}

Close

Genovese2008

Luigi Genovese, Alexey Neelov, Stefan Goedecker, Thierry Deutsch, Seyed Alireza Ghasemi, Alexander Willand, Damien Caliste, Oded Zilberberg, Mark Rayson, Anders Bergman, Reinhold Schneider
Daubechies wavelets as a basis set for density functional pseudopotential calculations
J. Chem. Phys. 129, 014109 (2008)
URL: https://doi.org/10.1063/1.2949547
bibtex

@article{Genovese2008,
    author = "Genovese, Luigi and Neelov, Alexey and Goedecker, Stefan and Deutsch, Thierry and Ghasemi, Seyed Alireza and Willand, Alexander and Caliste, Damien and Zilberberg, Oded and Rayson, Mark and Bergman, Anders and Schneider, Reinhold",
    doi = "10.1063/1.2949547",
    issn = "0021-9606, 1089-7690",
    journal = "J. Chem. Phys.",
    month = "July",
    number = "1",
    pages = "014109",
    publisher = "AIP Publishing",
    source = "Crossref",
    title = "Daubechies wavelets as a basis set for density functional pseudopotential calculations",
    url = "https://doi.org/10.1063/1.2949547",
    volume = "129",
    year = "2008"
}

Close

Genovese2009

Luigi Genovese, Matthieu Ospici, Thierry Deutsch, Jean-François Méhaut, Alexey Neelov, Stefan Goedecker
Density functional theory calculation on many-cores hybrid central processing unit-graphic processing unit architectures
J. Chem. Phys. 131, 034103 (2009)
URL: https://doi.org/10.1063/1.3166140
bibtex

@article{Genovese2009,
    author = "Genovese, Luigi and Ospici, Matthieu and Deutsch, Thierry and Méhaut, Jean-François and Neelov, Alexey and Goedecker, Stefan",
    doi = "10.1063/1.3166140",
    issn = "0021-9606, 1089-7690",
    journal = "J. Chem. Phys.",
    month = "July",
    number = "3",
    pages = "034103",
    publisher = "AIP Publishing",
    source = "Crossref",
    title = "Density functional theory calculation on many-cores hybrid central processing unit-graphic processing unit architectures",
    url = "https://doi.org/10.1063/1.3166140",
    volume = "131",
    year = "2009"
}

Close

Georges1996

Antoine Georges, Gabriel Kotliar, Werner Krauth, Marcelo J. Rozenberg
Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions
Rev. Mod. Phys. 68, 13-125 (1996)
URL: https://doi.org/10.1103/revmodphys.68.13
bibtex

@article{Georges1996,
    author = "Georges, Antoine and Kotliar, Gabriel and Krauth, Werner and Rozenberg, Marcelo J.",
    doi = "10.1103/revmodphys.68.13",
    issn = "0034-6861, 1539-0756",
    journal = "Rev. Mod. Phys.",
    month = "January",
    number = "1",
    pages = "13-125",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions",
    url = "https://doi.org/10.1103/revmodphys.68.13",
    volume = "68",
    year = "1996"
}

Close

Georges2004

Antoine Georges
Strongly Correlated Electron Materials: Dynamical Mean-Field Theory and Electronic Structure
AIP (2004)
URL: http://dx.doi.org/10.1063/1.1800733
bibtex

@inproceedings{Georges2004,
    author = "Georges, Antoine",
    booktitle = "AIP Conference Proceedings",
    doi = "10.1063/1.1800733",
    issn = "0094-243X",
    publisher = "AIP",
    source = "Crossref",
    title = "Strongly Correlated Electron Materials: {Dynamical} Mean-Field Theory and Electronic Structure",
    url = "http://dx.doi.org/10.1063/1.1800733",
    year = "2004"
}

Close

Gervais1975

F. Gervais, B. Piriou
Temperature dependence of transverse and longitudinal optic modes in the \(\alpha\) and \(\beta\) phases of quartz
Phys. Rev. B 11, 3944–3950 (1975)
URL: https://link.aps.org/doi/10.1103/PhysRevB.11.3944
bibtex

@article{Gervais1975,
    author = "Gervais, F. and Piriou, B.",
    title = "Temperature dependence of transverse and longitudinal optic modes in the $\alpha$ and $\beta$ phases of quartz",
    journal = "Phys. Rev. B",
    volume = "11",
    issue = "10",
    pages = "3944--3950",
    numpages = "0",
    year = "1975",
    month = "May",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.11.3944",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.11.3944"
}

Close

Ghosez1996

Ph Ghosez, X Gonze, J.-P Michenaud
Coulomb interaction and ferroelectric instability of BaTiO3
Europhys. Lett. 33, 713-718 (1996)
URL: http://dx.doi.org/10.1209/epl/i1996-00404-8
bibtex

@article{Ghosez1996,
    author = "Ghosez, Ph and Gonze, X and Michenaud, J.-P",
    publisher = "IOP Publishing",
    doi = "10.1209/epl/i1996-00404-8",
    title = "Coulomb interaction and ferroelectric instability of {BaTiO3}",
    url = "http://dx.doi.org/10.1209/epl/i1996-00404-8",
    journal = "Europhys. Lett.",
    issn = "0295-5075, 1286-4854",
    number = "9",
    month = "March",
    volume = "33",
    source = "Crossref",
    year = "1996",
    pages = "713-718"
}

Close

Ghosez1998

Ph. Ghosez, J.-P. Michenaud, X. Gonze
Dynamical atomic charges: The case of ABO\(_3\) compounds
Phys. Rev. B 58, 6224-6240 (1998)
URL: https://doi.org/10.1103/physrevb.58.6224
bibtex

@article{Ghosez1998,
    author = "Ghosez, Ph. and Michenaud, J.-P. and Gonze, X.",
    journal = "Phys. Rev. B",
    pages = "6224-6240",
    title = "Dynamical atomic charges: The case of {ABO$\_3$} compounds",
    url = "https://doi.org/10.1103/physrevb.58.6224",
    volume = "58",
    year = "1998",
    doi = "10.1103/physrevb.58.6224",
    number = "10",
    source = "Crossref",
    publisher = "American Physical Society (APS)",
    issn = "0163-1829, 1095-3795",
    month = "September"
}

Close

Ghosez2000

Philippe Ghosez, Xavier Gonze
Band-by-band decompositions of the Born effective charges
J. Phys.: Condens. Matter 12, 9179-9188 (2000)
URL: http://dx.doi.org/10.1088/0953-8984/12/43/308
bibtex

@article{Ghosez2000,
    author = "Ghosez, Philippe and Gonze, Xavier",
    doi = "10.1088/0953-8984/12/43/308",
    number = "43",
    pages = "9179-9188",
    source = "Crossref",
    url = "http://dx.doi.org/10.1088/0953-8984/12/43/308",
    volume = "12",
    journal = "J. Phys.: Condens. Matter",
    publisher = "IOP Publishing",
    title = "Band-by-band decompositions of the Born effective charges",
    issn = "0953-8984, 1361-648X",
    year = "2000",
    month = "October"
}

Close

Giannozzi1991

Paolo Giannozzi, Stefano de Gironcoli, Pasquale Pavone, Stefano Baroni
Ab initio calculation of phonon dispersions in semiconductors
Phys. Rev. B 43, 7231 (1991)
URL: https://doi.org/10.1103/PhysRevB.43.7231
bibtex

@article{Giannozzi1991,
    author = "Giannozzi, Paolo and de Gironcoli, Stefano and Pavone, Pasquale and Baroni, Stefano",
    journal = "Phys. Rev. B",
    pages = "7231",
    title = "Ab initio calculation of phonon dispersions in semiconductors",
    url = "https://doi.org/10.1103/PhysRevB.43.7231",
    volume = "43",
    year = "1991"
}

Close

Giannozzi2009

Paolo Giannozzi, Stefano Baroni, Nicola Bonini, Matteo Calandra, Roberto Car, Carlo Cavazzoni, Davide Ceresoli, Guido L Chiarotti, Matteo Cococcioni, Ismaila Dabo, Andrea Dal Corso, Stefano de Gironcoli, Stefano Fabris, Guido Fratesi, Ralph Gebauer, Uwe Gerstmann, Christos Gougoussis, Anton Kokalj, Michele Lazzeri, Layla Martin-Samos, Nicola Marzari, Francesco Mauri, Riccardo Mazzarello, Stefano Paolini, Alfredo Pasquarello, Lorenzo Paulatto, Carlo Sbraccia, Sandro Scandolo, Gabriele Sclauzero, Ari P Seitsonen, Alexander Smogunov, Paolo Umari, Renata M Wentzcovitch
QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials
J. Phys.: Condens. Matter 21, 395502 (2009)
URL: https://doi.org/10.1088/0953-8984/21/39/395502
bibtex

@article{Giannozzi2009,
    author = "Giannozzi, Paolo and Baroni, Stefano and Bonini, Nicola and Calandra, Matteo and Car, Roberto and Cavazzoni, Carlo and Ceresoli, Davide and Chiarotti, Guido L and Cococcioni, Matteo and Dabo, Ismaila and Dal Corso, Andrea and de Gironcoli, Stefano and Fabris, Stefano and Fratesi, Guido and Gebauer, Ralph and Gerstmann, Uwe and Gougoussis, Christos and Kokalj, Anton and Lazzeri, Michele and Martin-Samos, Layla and Marzari, Nicola and Mauri, Francesco and Mazzarello, Riccardo and Paolini, Stefano and Pasquarello, Alfredo and Paulatto, Lorenzo and Sbraccia, Carlo and Scandolo, Sandro and Sclauzero, Gabriele and Seitsonen, Ari P and Smogunov, Alexander and Umari, Paolo and Wentzcovitch, Renata M",
    doi = "10.1088/0953-8984/21/39/395502",
    issn = "0953-8984, 1361-648X",
    journal = "J. Phys.: Condens. Matter",
    month = "September",
    number = "39",
    pages = "395502",
    publisher = "IOP Publishing",
    source = "Crossref",
    title = "{QUANTUM} {ESPRESSO:} {A} modular and open-source software project for quantum simulations of materials",
    url = "https://doi.org/10.1088/0953-8984/21/39/395502",
    volume = "21",
    year = "2009"
}

Close

Giantomassi2011

M. Giantomassi, M. Stankovski, R. Shaltaf, M. Gr"{u}ning, F. Bruneval, P. Rinke, G.-M. Rignanese
Electronic properties of interfaces and defects from many-body perturbation theory: Recent developments and applications
phys. stat. sol. (b) 248, 275-289 (2011)
URL: https://doi.org/10.1002/pssb.201046094
bibtex

@article{Giantomassi2011,
    author = {Giantomassi, M. and Stankovski, M. and Shaltaf, R. and Gr\"{u}ning, M. and Bruneval, F. and Rinke, P. and Rignanese, G.-M.},
    doi = "10.1002/pssb.201046094",
    issn = "0370-1972",
    journal = "phys. stat. sol. (b)",
    month = "January",
    number = "2",
    pages = "275-289",
    publisher = "Wiley-Blackwell",
    source = "Crossref",
    title = "Electronic properties of interfaces and defects from many-body perturbation theory: {Recent} developments and applications",
    url = "https://doi.org/10.1002/pssb.201046094",
    volume = "248",
    year = "2011"
}

Close

Gilgien1994

Lise Gilgien, Giulia Galli, François Gygi, Roberto Car
Ab initio study of positron trapping at a vacancy in GaAs
Phys. Rev. Lett. 72, 3214-3217 (1994)
URL: http://dx.doi.org/10.1103/physrevlett.72.3214
bibtex

@article{Gilgien1994,
    author = "Gilgien, Lise and Galli, Giulia and Gygi, François and Car, Roberto",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevlett.72.3214",
    title = "Ab initio study of positron trapping at a vacancy in {GaAs}",
    url = "http://dx.doi.org/10.1103/physrevlett.72.3214",
    journal = "Phys. Rev. Lett.",
    issn = "0031-9007",
    number = "20",
    month = "May",
    volume = "72",
    source = "Crossref",
    year = "1994",
    pages = "3214-3217"
}

Close

Gill1996

Peter M. W. Gill
A new gradient-corrected exchange functional
Molecular Physics 89, 433-445 (1996)
URL: http://dx.doi.org/10.1080/002689796173813
bibtex

@article{Gill1996,
    author = "Gill, Peter M. W.",
    publisher = "Informa UK Limited",
    doi = "10.1080/002689796173813",
    title = "A new gradient-corrected exchange functional",
    url = "http://dx.doi.org/10.1080/002689796173813",
    journal = "Molecular Physics",
    issn = "0026-8976, 1362-3028",
    number = "2",
    month = "October",
    volume = "89",
    source = "Crossref",
    year = "1996",
    pages = "433-445"
}

Close

Gillet2013

Yannick Gillet, Matteo Giantomassi, Xavier Gonze
First-principles study of excitonic effects in Raman intensities
Phys. Rev. B 88, 094305 (2013)
URL: https://doi.org/10.1103/physrevb.88.094305
bibtex

@article{Gillet2013,
    author = "Gillet, Yannick and Giantomassi, Matteo and Gonze, Xavier",
    doi = "10.1103/physrevb.88.094305",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "September",
    number = "9",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "First-principles study of excitonic effects in Raman intensities",
    url = "https://doi.org/10.1103/physrevb.88.094305",
    volume = "88",
    year = "2013",
    pages = "094305"
}

Close

Gillet2016

Yannick Gillet, Matteo Giantomassi, Xavier Gonze
Efficient on-the-fly interpolation technique for Bethe–Salpeter calculations of optical spectra
Comput. Phys. Commun. 203, 83-93 (2016)
URL: https://doi.org/10.1016/j.cpc.2016.02.008
bibtex

@article{Gillet2016,
    author = "Gillet, Yannick and Giantomassi, Matteo and Gonze, Xavier",
    doi = "10.1016/j.cpc.2016.02.008",
    issn = "0010-4655",
    journal = "Comput. Phys. Commun.",
    month = "June",
    pages = "83-93",
    publisher = "Elsevier BV",
    source = "Crossref",
    title = "Efficient on-the-fly interpolation technique for {Bethe–Salpeter} calculations of optical spectra",
    url = "https://doi.org/10.1016/j.cpc.2016.02.008",
    volume = "203",
    year = "2016"
}

Close

Gillet2017

Yannick Gillet, Stefan Kontur, Matteo Giantomassi, Claudia Draxl, Xavier Gonze
Ab Initio Approach to Second-order Resonant Raman Scattering Including Exciton-Phonon Interaction
Sci Rep 7, 7344 (2017)
URL: https://doi.org/10.1038/s41598-017-07682-y
bibtex

@article{Gillet2017,
    author = "Gillet, Yannick and Kontur, Stefan and Giantomassi, Matteo and Draxl, Claudia and Gonze, Xavier",
    doi = "10.1038/s41598-017-07682-y",
    issn = "2045-2322",
    journal = "Sci Rep",
    month = "August",
    number = "1",
    publisher = "Springer Nature",
    source = "Crossref",
    title = "Ab Initio Approach to Second-order Resonant Raman Scattering Including Exciton-Phonon Interaction",
    url = "https://doi.org/10.1038/s41598-017-07682-y",
    volume = "7",
    year = "2017",
    pages = "7344"
}

Close

Giustino2007

Feliciano Giustino, Marvin L. Cohen, Steven G. Louie
Electron-phonon interaction using Wannier functions
Phys. Rev. B 76, 165108 (2007)
URL: https://link.aps.org/doi/10.1103/PhysRevB.76.165108
bibtex

@article{Giustino2007,
    author = "Giustino, Feliciano and Cohen, Marvin L. and Louie, Steven G.",
    title = "Electron-phonon interaction using Wannier functions",
    journal = "Phys. Rev. B",
    volume = "76",
    issue = "16",
    pages = "165108",
    numpages = "19",
    year = "2007",
    month = "Oct",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.76.165108",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.76.165108"
}

Close

Giustino2014

F. Giustino
Materials Modelling using Density Functional Theory
Oxford University Press (2014)isbn: 9780199662432

bibtex

@book{Giustino2014,
    author = "Giustino, F.",
    publisher = "Oxford University Press",
    title = "Materials Modelling using Density Functional Theory",
    isbn = "9780199662432",
    year = "2014"
}

Close

Giustino2017

Feliciano Giustino
Electron-phonon interactions from first principles
Rev. Mod. Phys. 89, 015003 (2017)
URL: https://link.aps.org/doi/10.1103/RevModPhys.89.015003
bibtex

@article{Giustino2017,
    author = "Giustino, Feliciano",
    title = "Electron-phonon interactions from first principles",
    journal = "Rev. Mod. Phys.",
    volume = "89",
    issue = "1",
    pages = "015003",
    numpages = "63",
    year = "2017",
    month = "Feb",
    publisher = "American Physical Society",
    doi = "10.1103/RevModPhys.89.015003",
    url = "https://link.aps.org/doi/10.1103/RevModPhys.89.015003"
}

Close

Godby1989

R. W. Godby, R. J. Needs
Metal-insulator transition in Kohn–Sham theory and quasiparticle theory
Phys. Rev. Lett. 62, 1169-1172 (1989)
URL: https://doi.org/10.1103/physrevlett.62.1169
bibtex

@article{Godby1989,
    author = "Godby, R. W. and Needs, R. J.",
    doi = "10.1103/physrevlett.62.1169",
    issn = "0031-9007",
    journal = "Phys. Rev. Lett.",
    month = "March",
    number = "10",
    pages = "1169-1172",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Metal-insulator transition in {Kohn--Sham} theory and quasiparticle theory",
    url = "https://doi.org/10.1103/physrevlett.62.1169",
    volume = "62",
    year = "1989"
}

Close

Goedecker1996

S. Goedecker, M. Teter, J. Hutter
Separable dual-space Gaussian pseudopotentials
Phys. Rev. B 54, 1703-1710 (1996)
URL: https://doi.org/10.1103/physrevb.54.1703
bibtex

@article{Goedecker1996,
    author = "Goedecker, S. and Teter, M. and Hutter, J.",
    doi = "10.1103/physrevb.54.1703",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "July",
    number = "3",
    pages = "1703-1710",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Separable dual-space {Gaussian} pseudopotentials",
    url = "https://doi.org/10.1103/physrevb.54.1703",
    volume = "54",
    year = "1996"
}

Close

Golze2019

Dorothea Golze, Marc Dvorak, Patrick Rinke
The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy
Frontiers in Chemistry 7, 00377 (2019)
URL: https://www.frontiersin.org/journals/chemistry/articles/10.3389/fchem.2019.00377
bibtex

@ARTICLE{Golze2019,
    AUTHOR = "Golze, Dorothea and Dvorak, Marc and Rinke, Patrick",
    TITLE = "The {GW} Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy",
    JOURNAL = "Frontiers in Chemistry",
    VOLUME = "7",
    PAGES = "00377",
    YEAR = "2019",
    URL = "https://www.frontiersin.org/journals/chemistry/articles/10.3389/fchem.2019.00377",
    DOI = "10.3389/fchem.2019.00377",
    ISSN = "2296-2646"
}

Close

Gombas1967

P. Gombás
Pseudopotentiale
Springer Vienna (1967)isbn: 9783709179512, 9783709179505
URL: http://dx.doi.org/10.1007/978-3-7091-7950-5
bibtex

@book{Gombas1967,
    author = "Gombás, P.",
    publisher = "Springer Vienna",
    doi = "10.1007/978-3-7091-7950-5",
    isbn = "9783709179512, 9783709179505",
    title = "Pseudopotentiale",
    url = "http://dx.doi.org/10.1007/978-3-7091-7950-5",
    source = "Crossref",
    year = "1967"
}

Close

Gomez2025a

Fernando G'omez-Ortiz, Louis Bastogne, Xu He, Philippe Ghosez
Precise control and displacement of polar textures from inhomogeneous and time-dependent electric fields
Phys. Rev. B 111, 134107 (2025)
URL: https://link.aps.org/doi/10.1103/PhysRevB.111.134107
bibtex

@article{Gomez2025a,
    author = "G\'omez-Ortiz, Fernando and Bastogne, Louis and He, Xu and Ghosez, Philippe",
    doi = "10.1103/PhysRevB.111.134107",
    issue = "13",
    journal = "Phys. Rev. B",
    month = "Apr",
    numpages = "8",
    pages = "134107",
    publisher = "American Physical Society",
    title = "Precise control and displacement of polar textures from inhomogeneous and time-dependent electric fields",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.111.134107",
    volume = "111",
    year = "2025"
}

Close

Gomez2025b

Fernando G'omez-Ortiz, Louis Bastogne, Sriram Anand, Miao Yu, Xu He, Philippe Ghosez
Switchable skyrmion–antiskyrmion tubes in rhombohedral BaTiO\(_3\) and related materials
Phys. Rev. B 111, L180104 (2025)
URL: https://link.aps.org/doi/10.1103/PhysRevB.111.L180104
bibtex

@article{Gomez2025b,
    author = "G\'omez-Ortiz, Fernando and Bastogne, Louis and Anand, Sriram and Yu, Miao and He, Xu and Ghosez, Philippe",
    title = "Switchable skyrmion--antiskyrmion tubes in rhombohedral {B}a{T}i{O}$\_{3}$ and related materials",
    journal = "Phys. Rev. B",
    volume = "111",
    issue = "18",
    pages = "L180104",
    numpages = "6",
    year = "2025",
    month = "May",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.111.L180104",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.111.L180104"
}

Close

Gonze1989

X. Gonze, J.-P. Vigneron
Density-functional approach to nonlinear-response coefficients of solids
Phys. Rev. B 39, 13120–13128 (1989)
URL: https://link.aps.org/doi/10.1103/PhysRevB.39.13120
bibtex

@article{Gonze1989,
    author = "Gonze, X. and Vigneron, J.-P.",
    title = "Density-functional approach to nonlinear-response coefficients of solids",
    journal = "Phys. Rev. B",
    volume = "39",
    issue = "18",
    pages = "13120--13128",
    numpages = "0",
    year = "1989",
    doi = "10.1103/PhysRevB.39.13120",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.39.13120"
}

Close

Gonze1990

X. Gonze, J.-P. Michenaud, J.-P. Vigneron
First-principles study of As, Sb, and Bi electronic properties
Phys. Rev. B 41, 11827–11836 (1990)
URL: https://link.aps.org/doi/10.1103/PhysRevB.41.11827
bibtex

@article{Gonze1990,
    author = "Gonze, X. and Michenaud, J.-P. and Vigneron, J.-P.",
    title = "First-principles study of As, Sb, and Bi electronic properties",
    journal = "Phys. Rev. B",
    volume = "41",
    issue = "17",
    pages = "11827--11836",
    numpages = "0",
    year = "1990",
    month = "Jun",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.41.11827",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.41.11827"
}

Close

Gonze1990a

Xavier Gonze, Peter K"ackell, Matthias Scheffler
Ghost states for separable, norm-conserving, ab initio pseudopotentials
Phys. Rev. B 41, 12264–12267 (1990)
URL: https://link.aps.org/doi/10.1103/PhysRevB.41.12264
bibtex

@article{Gonze1990a,
    author = {Gonze, Xavier and K\"ackell, Peter and Scheffler, Matthias},
    title = "Ghost states for separable, norm-conserving, ab initio pseudopotentials",
    journal = "Phys. Rev. B",
    volume = "41",
    issue = "17",
    pages = "12264--12267",
    numpages = "0",
    year = "1990",
    month = "Jun",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.41.12264",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.41.12264"
}

Close

Gonze1991

Xavier Gonze, Roland Stumpf, Matthias Scheffler
Analysis of separable potentials
Phys. Rev. B 44, 8503-8513 (1991)
URL: https://doi.org/10.1103/physrevb.44.8503
bibtex

@article{Gonze1991,
    author = "Gonze, Xavier and Stumpf, Roland and Scheffler, Matthias",
    doi = "10.1103/physrevb.44.8503",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "October",
    number = "16",
    pages = "8503-8513",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Analysis of separable potentials",
    url = "https://doi.org/10.1103/physrevb.44.8503",
    volume = "44",
    year = "1991"
}

Close

Gonze1995

Xavier Gonze
Adiabatic density-functional perturbation theory
Phys. Rev. A 52, 1096-1114 (1995)
URL: https://doi.org/10.1103/physreva.52.1096
bibtex

@article{Gonze1995,
    author = "Gonze, Xavier",
    doi = "10.1103/physreva.52.1096",
    issn = "1050-2947, 1094-1622",
    journal = "Phys. Rev. A",
    month = "August",
    number = "2",
    pages = "1096-1114",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Adiabatic density-functional perturbation theory",
    url = "https://doi.org/10.1103/physreva.52.1096",
    volume = "52",
    year = "1995"
}

Close

Gonze1995a

X. Gonze, Ph. Ghosez, R. W. Godby
Density-Polarization Functional Theory of the Response of a Periodic Insulating Solid to an Electric Field
Phys. Rev. Lett. 74, 4035-4038 (1995)
URL: https://doi.org/10.1103/physrevlett.74.4035
bibtex

@article{Gonze1995a,
    author = "Gonze, X. and Ghosez, Ph. and Godby, R. W.",
    journal = "Phys. Rev. Lett.",
    pages = "4035-4038",
    title = "Density-Polarization Functional Theory of the Response of a Periodic Insulating Solid to an Electric Field",
    url = "https://doi.org/10.1103/physrevlett.74.4035",
    volume = "74",
    year = "1995",
    doi = "10.1103/physrevlett.74.4035",
    number = "20",
    source = "Crossref",
    publisher = "American Physical Society (APS)",
    issn = "0031-9007, 1079-7114",
    month = "May"
}

Close

Gonze1996

Xavier Gonze
Towards a potential-based conjugate gradient algorithm for order-N self-consistent total energy calculations
Phys. Rev. B 54, 4383–4386 (1996)
URL: https://link.aps.org/doi/10.1103/PhysRevB.54.4383
bibtex

@article{Gonze1996,
    author = "Gonze, Xavier",
    title = "Towards a potential-based conjugate gradient algorithm for order-N self-consistent total energy calculations",
    journal = "Phys. Rev. B",
    volume = "54",
    issue = "7",
    pages = "4383--4386",
    numpages = "0",
    year = "1996",
    month = "Aug",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.54.4383",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.54.4383"
}

Close

Gonze1997

Xavier Gonze
First-principles responses of solids to atomic displacements and homogeneous electric fields: Implementation of a conjugate-gradient algorithm
Phys. Rev. B 55, 10337-10354 (1997)
URL: https://doi.org/10.1103/physrevb.55.10337
bibtex

@article{Gonze1997,
    author = "Gonze, Xavier",
    doi = "10.1103/physrevb.55.10337",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "April",
    number = "16",
    pages = "10337-10354",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "First-principles responses of solids to atomic displacements and homogeneous electric fields: {Implementation} of a conjugate-gradient algorithm",
    url = "https://doi.org/10.1103/physrevb.55.10337",
    volume = "55",
    year = "1997"
}

Close

Gonze1997a

Xavier Gonze, Changyol Lee
Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory
Phys. Rev. B 55, 10355-10368 (1997)
URL: https://doi.org/10.1103/physrevb.55.10355
bibtex

@article{Gonze1997a,
    author = "Gonze, Xavier and Lee, Changyol",
    doi = "10.1103/physrevb.55.10355",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "April",
    number = "16",
    pages = "10355-10368",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory",
    url = "https://doi.org/10.1103/physrevb.55.10355",
    volume = "55",
    year = "1997"
}

Close

Gonze2002

X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic, M. Verstraete, G. Zérah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, D.C. Allan
First-principles computation of material properties: The ABINIT software project
Comput. Mater. Sci. 25, 478-492 (2002)
URL: https://doi.org/10.1016/s0927-0256(02)00325-7
bibtex

@article{Gonze2002,
    author = "Gonze, X. and Beuken, J.-M. and Caracas, R. and Detraux, F. and Fuchs, M. and Rignanese, G.-M. and Sindic, L. and Verstraete, M. and Zérah, G. and Jollet, F. and Torrent, M. and Roy, A. and Mikami, M. and Ghosez, Ph. and Raty, J.-Y. and Allan, D.C.",
    doi = "10.1016/s0927-0256(02)00325-7",
    issn = "0927-0256",
    journal = "Comput. Mater. Sci.",
    month = "November",
    number = "3",
    pages = "478-492",
    publisher = "Elsevier BV",
    source = "Crossref",
    title = "First-principles computation of material properties: {The} {ABINIT} software project",
    url = "https://doi.org/10.1016/s0927-0256(02)00325-7",
    volume = "25",
    year = "2002"
}

Close

Gonze2005

X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet, M. Torrent, G. Zérah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval, L. Reining, R. Godby, G. Onida, D.R. Hamann D.C. Allan
A brief introduction to the ABINIT software package
Zeitschrift f"{u}r Kristallographie - Crystalline Materials 220, 558-562 (2005)
DOI: https://doi.org/10.1524/zkri.220.5.558.65066
bibtex

@article{Gonze2005,
    author = "Gonze, X. and Rignanese, G.-M. and Verstraete, M. and Beuken, J.-M. and Pouillon, Y. and Caracas, R. and Jollet, F. and Torrent, M. and Zérah, G. and Mikami, M. and Ghosez, Ph. and Veithen, M. and Raty, J.-Y. and Olevano, V. and Bruneval, F. and Reining, L. and Godby, R. and Onida, G. and D.C. Allan, D.R. Hamann",
    doi = "10.1524/zkri.220.5.558.65066",
    issn = "2196-7105, 2194-4946",
    journal = {Zeitschrift f\"{u}r Kristallographie - Crystalline Materials},
    month = "January",
    number = "5/6",
    pages = "558-562",
    publisher = "Walter de Gruyter GmbH",
    source = "Crossref",
    title = "A brief introduction to the {ABINIT} software package",
    volume = "220",
    year = "2005"
}

Close

Gonze2005a

X. Gonze, G. -M. Rignanese, R. Caracas
First-principle studies of the lattice dynamics of crystals, and related properties
Zeitschrift fur Kristallographie 220, 458–472 (2005)
URL: http://www.scopus.com/inward/record.url?eid=2-s2.0-20144382232&partnerID=40&md5=f08289872ffcea1ea1ca9fdfdd1042f2
bibtex

@article{Gonze2005a,
    author = "Gonze, X. and Rignanese, G. -M. and Caracas, R.",
    journal = "Zeitschrift fur Kristallographie",
    pages = "458--472",
    title = "First-principle studies of the lattice dynamics of crystals, and related properties",
    url = "http://www.scopus.com/inward/record.url?eid=2-s2.0-20144382232\&partnerID=40\&md5=f08289872ffcea1ea1ca9fdfdd1042f2",
    volume = "220",
    year = "2005"
}

Close

Gonze2008

X. Gonze, C.-O. Almbladh, A. Cucca, D. Caliste, C. Freysoldt, M.A.L. Marques, V. Olevano, Y. Pouillon, M.J. Verstraete
Specification of an extensible and portable file format for electronic structure and crystallographic data
Comput. Mater. Sci. 43, 1056-1065 (2008)
URL: http://dx.doi.org/10.1016/j.commatsci.2008.02.023
bibtex

@article{Gonze2008,
    author = "Gonze, X. and Almbladh, C.-O. and Cucca, A. and Caliste, D. and Freysoldt, C. and Marques, M.A.L. and Olevano, V. and Pouillon, Y. and Verstraete, M.J.",
    doi = "10.1016/j.commatsci.2008.02.023",
    number = "4",
    pages = "1056-1065",
    source = "Crossref",
    url = "http://dx.doi.org/10.1016/j.commatsci.2008.02.023",
    volume = "43",
    journal = "Comput. Mater. Sci.",
    publisher = "Elsevier BV",
    title = "Specification of an extensible and portable file format for electronic structure and crystallographic data",
    issn = "0927-0256",
    year = "2008",
    month = "October"
}

Close

Gonze2009

X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, D. Caliste, R. Caracas, M. Côté, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi, S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf, M. Torrent, M.J. Verstraete, G. Zérah, J.W. Zwanziger
ABINIT: First-principles approach to material and nanosystem properties
Comput. Phys. Commun. 180, 2582-2615 (2009)
URL: https://doi.org/10.1016/j.cpc.2009.07.007
bibtex

@article{Gonze2009,
    author = "Gonze, X. and Amadon, B. and Anglade, P.-M. and Beuken, J.-M. and Bottin, F. and Boulanger, P. and Bruneval, F. and Caliste, D. and Caracas, R. and Côté, M. and Deutsch, T. and Genovese, L. and Ghosez, Ph. and Giantomassi, M. and Goedecker, S. and Hamann, D.R. and Hermet, P. and Jollet, F. and Jomard, G. and Leroux, S. and Mancini, M. and Mazevet, S. and Oliveira, M.J.T. and Onida, G. and Pouillon, Y. and Rangel, T. and Rignanese, G.-M. and Sangalli, D. and Shaltaf, R. and Torrent, M. and Verstraete, M.J. and Zérah, G. and Zwanziger, J.W.",
    doi = "10.1016/j.cpc.2009.07.007",
    issn = "0010-4655",
    journal = "Comput. Phys. Commun.",
    month = "December",
    number = "12",
    pages = "2582-2615",
    publisher = "Elsevier BV",
    source = "Crossref",
    title = "{ABINIT:} {{First}-principles} approach to material and nanosystem properties",
    url = "https://doi.org/10.1016/j.cpc.2009.07.007",
    volume = "180",
    year = "2009"
}

Close

Gonze2011

X. Gonze, P. Boulanger, M. Côté
Theoretical approaches to the temperature and zero-point motion effects on the electronic band structure
Ann. Phys. 523, 168-178 (2010)
URL: https://doi.org/10.1002/andp.201000100
bibtex

@article{Gonze2011,
    author = "Gonze, X. and Boulanger, P. and Côté, M.",
    doi = "10.1002/andp.201000100",
    issn = "0003-3804",
    journal = "Ann. Phys.",
    month = "November",
    number = "1-2",
    pages = "168-178",
    publisher = "Wiley-Blackwell",
    source = "Crossref",
    title = "Theoretical approaches to the temperature and zero-point motion effects on the electronic band structure",
    url = "https://doi.org/10.1002/andp.201000100",
    volume = "523",
    year = "2010"
}

Close

Gonze2011a

X. Gonze, J. W. Zwanziger
Density-operator theory of orbital magnetic susceptibility in periodic insulators
Phys. Rev. B 84, 064445 (2011)
URL: https://link.aps.org/doi/10.1103/PhysRevB.84.064445
bibtex

@article{Gonze2011a,
    author = "Gonze, X. and Zwanziger, J. W.",
    title = "Density-operator theory of orbital magnetic susceptibility in periodic insulators",
    journal = "Phys. Rev. B",
    volume = "84",
    issue = "6",
    pages = "064445",
    numpages = "5",
    year = "2011",
    month = "Aug",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.84.064445",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.84.064445"
}

Close

Gonze2016

X. Gonze, F. Jollet, F. Abreu Araujo, D. Adams, B. Amadon, T. Applencourt, C. Audouze, J.-M. Beuken, J. Bieder, A. Bokhanchuk, E. Bousquet, F. Bruneval, D. Caliste, M. Côté, F. Dahm, F. Da Pieve, M. Delaveau, M. Di Gennaro, B. Dorado, C. Espejo, G. Geneste, L. Genovese, A. Gerossier, M. Giantomassi, Y. Gillet, D.R. Hamann, L. He, G. Jomard, J. Laflamme Janssen, S. Le Roux, A. Levitt, A. Lherbier, F. Liu, I. Lukačević, A. Martin, C. Martins, M.J.T. Oliveira, S. Poncé, Y. Pouillon, T. Rangel, G.-M. Rignanese, A.H. Romero, B. Rousseau, O. Rubel, A.A. Shukri, M. Stankovski, M. Torrent, M.J. Van Setten, B. Van Troeye, M.J. Verstraete, D. Waroquiers, J. Wiktor, B. Xu, A. Zhou, J.W. Zwanziger
Recent developments in the ABINIT software package
Comput. Phys. Commun. 205, 106-131 (2016)
URL: https://doi.org/10.1016/j.cpc.2016.04.003
bibtex

@article{Gonze2016,
    author = "Gonze, X. and Jollet, F. and Abreu Araujo, F. and Adams, D. and Amadon, B. and Applencourt, T. and Audouze, C. and Beuken, J.-M. and Bieder, J. and Bokhanchuk, A. and Bousquet, E. and Bruneval, F. and Caliste, D. and Côté, M. and Dahm, F. and Da Pieve, F. and Delaveau, M. and Di Gennaro, M. and Dorado, B. and Espejo, C. and Geneste, G. and Genovese, L. and Gerossier, A. and Giantomassi, M. and Gillet, Y. and Hamann, D.R. and He, L. and Jomard, G. and Laflamme Janssen, J. and Le Roux, S. and Levitt, A. and Lherbier, A. and Liu, F. and Lukačević, I. and Martin, A. and Martins, C. and Oliveira, M.J.T. and Poncé, S. and Pouillon, Y. and Rangel, T. and Rignanese, G.-M. and Romero, A.H. and Rousseau, B. and Rubel, O. and Shukri, A.A. and Stankovski, M. and Torrent, M. and Van Setten, M.J. and Van Troeye, B. and Verstraete, M.J. and Waroquiers, D. and Wiktor, J. and Xu, B. and Zhou, A. and Zwanziger, J.W.",
    doi = "10.1016/j.cpc.2016.04.003",
    issn = "0010-4655",
    journal = "Comput. Phys. Commun.",
    month = "August",
    pages = "106-131",
    publisher = "Elsevier BV",
    source = "Crossref",
    title = "Recent developments in the {ABINIT} software package",
    url = "https://doi.org/10.1016/j.cpc.2016.04.003",
    volume = "205",
    year = "2016"
}

Close

Gonze2019

Xavier Gonze, Bernard Amadon, Gabriel Antonius, Fr{'e}d{'e}ric Arnardi, Lucas Baguet, Jean-Michel Beuken, Jordan Bieder, Fran{\c{c}}ois Bottin, Johann Bouchet, Eric Bousquet, others
The Abinit project: Impact, environment and recent developments
Comput._Phys.Commun. 248, 107042 (2019)
DOI: https://doi.org/10.1016/j.cpc.2019.107042
bibtex

@article{Gonze2019,
    author = "Gonze, Xavier and Amadon, Bernard and Antonius, Gabriel and Arnardi, Fr{\'e}d{\'e}ric and Baguet, Lucas and Beuken, Jean-Michel and Bieder, Jordan and Bottin, Fran{\c{c}}ois and Bouchet, Johann and Bousquet, Eric and others",
    title = "The Abinit project: Impact, environment and recent developments",
    journal = "Comput.\textasciitilde Phys.\textasciitilde Commun.",
    pages = "107042",
    year = "2019",
    volume = "248",
    publisher = "Elsevier",
    doi = "https://doi.org/10.1016/j.cpc.2019.107042"
}

Close

Gonze2020

Xavier Gonze, Bernard Amadon, Gabriel Antonius, Frédéric Arnardi, Lucas Baguet, Jean-Michel Beuken, Jordan Bieder, François Bottin, Johann Bouchet, Eric Bousquet, Nils Brouwer, Fabien Bruneval, Guillaume Brunin, Théo Cavignac, Jean-Baptiste Charraud, Wei Chen, Michel Côté, Stefaan Cottenier, Jules Denier, Grégory Geneste, Philippe Ghosez, Matteo Giantomassi, Yannick Gillet, Olivier Gingras, Donald R. Hamann, Geoffroy Hautier, Xu He, Nicole Helbig, Natalie Holzwarth, Yongchao Jia, François Jollet, William Lafargue-Dit-Hauret, Kurt Lejaeghere, Miguel A. L. Marques, Alexandre Martin, Cyril Martins, Henrique P. C. Miranda, Francesco Naccarato, Kristin Persson, Guido Petretto, Valentin Planes, Yann Pouillon, Sergei Prokhorenko, Fabio Ricci, Gian-Marco Rignanese, Aldo H. Romero, Michael Marcus Schmitt, Marc Torrent, Michiel J. van Setten, Benoit Van Troeye, Matthieu J. Verstraete, Gilles Zérah, Josef W. Zwanziger
The Abinit project: Impact, environment and recent developments
Comput. Phys. Commun. 248, 107042 (2020)
URL: https://doi.org/10.1016/j.cpc.2019.107042
bibtex

@article{Gonze2020,
    Author = "Gonze, Xavier and Amadon, Bernard and Antonius, Gabriel and Arnardi, Frédéric and Baguet, Lucas and Beuken, Jean-Michel and Bieder, Jordan and Bottin, François and Bouchet, Johann and Bousquet, Eric and Brouwer, Nils and Bruneval, Fabien and Brunin, Guillaume and Cavignac, Théo and Charraud, Jean-Baptiste and Chen, Wei and Côté, Michel and Cottenier, Stefaan and Denier, Jules and Geneste, Grégory and Ghosez, Philippe and Giantomassi, Matteo and Gillet, Yannick and Gingras, Olivier and Hamann, Donald R. and Hautier, Geoffroy and He, Xu and Helbig, Nicole and Holzwarth, Natalie and Jia, Yongchao and Jollet, François and Lafargue-Dit-Hauret, William and Lejaeghere, Kurt and Marques, Miguel A. L. and Martin, Alexandre and Martins, Cyril and Miranda, Henrique P. C. and Naccarato, Francesco and Persson, Kristin and Petretto, Guido and Planes, Valentin and Pouillon, Yann and Prokhorenko, Sergei and Ricci, Fabio and Rignanese, Gian-Marco and Romero, Aldo H. and Schmitt, Michael Marcus and Torrent, Marc and van Setten, Michiel J. and Troeye, Benoit Van and Verstraete, Matthieu J. and Zérah, Gilles and Zwanziger, Josef W.",
    Journal = "Comput. Phys. Commun.",
    Pages = "107042",
    Title = "The {Abinit} project: Impact, environment and recent developments",
    Volume = "248",
    Year = "2020",
    url = "https://doi.org/10.1016/j.cpc.2019.107042"
}

Close

Gonze2022

X. Gonze, B. Seddon, J.A. Elliott, Ch. Tantardini, A.V. Shapeev
Constrained Density Functional Theory: A Potential-Based Self-Consistency Approach
J. Chem. Theory Comput. 18, 6099 (2022)
URL: https://doi.org/10.1021/acs.jctc.2c00673
bibtex

@article{Gonze2022,
    author = "Gonze, X. and Seddon, B. and Elliott, J.A. and Tantardini, Ch. and Shapeev, A.V.",
    journal = "J. Chem. Theory Comput.",
    pages = "6099",
    url = "https://doi.org/10.1021/acs.jctc.2c00673",
    doi = "10.1021/acs.jctc.2c00673",
    title = "Constrained {Density Functional Theory: A } Potential-Based Self-Consistency Approach",
    volume = "18",
    year = "2022"
}

Close

Gonze2024

Xavier Gonze, Samare Rostami, Christian Tantardini
Variational density functional perturbation theory for metals
Phys. Rev. B 109, 014317 (2024)

bibtex

@article{Gonze2024,
    author = "Gonze, Xavier and Rostami, Samare and Tantardini, Christian",
    title = "Variational density functional perturbation theory for metals",
    journal = "Phys. Rev. B",
    volume = "109",
    pages = "014317",
    year = "2024"
}

Close

Goodrow2009

A. Goodrow, A. T. Bell, M. Head-Gordon
Transition state-finding strategies for use with the growing string method
J. Chem. Phys. 130, 244108 (2009)
URL: https://doi.org/10.1063/1.3156312
bibtex

@article{Goodrow2009,
    author = "Goodrow, A. and Bell, A. T. and Head-Gordon, M.",
    title = "Transition state-finding strategies for use with the growing string method",
    journal = "J. Chem. Phys.",
    year = "2009",
    pages = "244108",
    volume = "130",
    url = "https://doi.org/10.1063/1.3156312"
}

Close

Grazulis2011

Saulius Gražulis, Adriana Daškevič, Andrius Merkys, Daniel Chateigner, Luca Lutterotti, Miguel Quirós, Nadezhda R. Serebryanaya, Peter Moeck, Robert T. Downs, Armel Le Bail
Crystallography Open Database (COD): An open-access collection of crystal structures and platform for world-wide collaboration
Nucleic Acids Research 40, D420-D427 (2011)
URL: http://dx.doi.org/10.1093/nar/gkr900
bibtex

@article{Grazulis2011,
    author = "Gražulis, Saulius and Daškevič, Adriana and Merkys, Andrius and Chateigner, Daniel and Lutterotti, Luca and Quirós, Miguel and Serebryanaya, Nadezhda R. and Moeck, Peter and Downs, Robert T. and Le Bail, Armel",
    doi = "10.1093/nar/gkr900",
    number = "D1",
    pages = "D420-D427",
    source = "Crossref",
    url = "http://dx.doi.org/10.1093/nar/gkr900",
    volume = "40",
    journal = "Nucleic Acids Research",
    publisher = "Oxford University Press (OUP)",
    title = "Crystallography Open Database {(COD):} {An} open-access collection of crystal structures and platform for world-wide collaboration",
    issn = "1362-4962, 0305-1048",
    year = "2011",
    month = "November"
}

Close

Greenwood1958

D. A. Greenwood
The Boltzmann Equation in the Theory of Electrical Conduction in Metals
Proc. Phys. Soc. 71, 585–596 (1958)
URL: https://doi.org/10.1088%2F0370-1328%2F71%2F4%2F306
bibtex

@article{Greenwood1958,
    author = "Greenwood, D. A.",
    title = "The {{Boltzmann Equation}} in the {{Theory}} of {{Electrical Conduction}} in {{Metals}}",
    year = "1958",
    journal = "Proc. Phys. Soc.",
    shortjournal = "Proc. Phys. Soc.",
    volume = "71",
    number = "4",
    pages = "585--596",
    publisher = "IOP Publishing",
    issn = "0370-1328",
    doi = "10.1088/0370-1328/71/4/306",
    url = "https://doi.org/10.1088\%2F0370-1328\%2F71\%2F4\%2F306",
    langid = "english"
}

Close

Greenwood1971

N. N. Greenwood, T. C. Gibb
M"ossbauer Spectroscopy
Springer Netherlands (1971)isbn: 9789400956995, 9789400956971
URL: https://doi.org/10.1007/978-94-009-5697-1
bibtex

@book{Greenwood1971,
    author = "Greenwood, N. N. and Gibb, T. C.",
    title = {M\"ossbauer Spectroscopy},
    publisher = "Springer Netherlands",
    year = "1971",
    address = "London",
    source = "Crossref",
    doi = "10.1007/978-94-009-5697-1",
    isbn = "9789400956995, 9789400956971",
    url = "https://doi.org/10.1007/978-94-009-5697-1"
}

Close

Gresch2017

Dominik Gresch, Gabriel Autes, Oleg Yazyev, Matthias Troyer, David Vanderbilt, B. Andrei Bernevig, Alexey A. Soluyanov
Z2Pack: Numerical implementation of hybrid Wannier centers for identifying topological materials
Phys. Rev. B 95, 075146 (2017)
URL: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.95.075146
bibtex

@article{Gresch2017,
    author = "Gresch, Dominik and Autes, Gabriel and Yazyev, Oleg and Troyer, Matthias and Vanderbilt, David and Bernevig, B. Andrei and Soluyanov, Alexey A.",
    title = "Z2Pack: Numerical implementation of hybrid Wannier centers for identifying topological materials",
    journal = "Phys. Rev. B",
    volume = "95",
    issue = "7",
    pages = "075146",
    numpages = "0",
    year = "2017",
    month = "February",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.95.075146",
    url = "https://journals.aps.org/prb/abstract/10.1103/PhysRevB.95.075146"
}

Close

Gresch2018

Dominik Gresch, Alexey Soluyanov
Calculating Topological Invariants with Z2Pack
Topological Matter 190, 63–92 (2018)
URL: https://link.springer.com/chapter/10.1007/978-3-319-76388-0_3
bibtex

@article{Gresch2018,
    author = "Gresch, Dominik and Soluyanov, Alexey",
    title = "Calculating Topological Invariants with Z2Pack",
    journal = "Topological Matter",
    volume = "190",
    pages = "63--92",
    year = "2018",
    month = "October",
    publisher = "Springer",
    doi = "10.1007/978-3-319-76388-0\_3",
    url = "https://link.springer.com/chapter/10.1007/978-3-319-76388-0\_3"
}

Close

Grimme2006

Stefan Grimme
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
J. Comput. Chem. 27, 1787-1799 (2006)
URL: https://doi.org/10.1002/jcc.20495
bibtex

@article{Grimme2006,
    author = "Grimme, Stefan",
    doi = "10.1002/jcc.20495",
    issn = "0192-8651, 1096-987X",
    journal = "J. Comput. Chem.",
    number = "15",
    pages = "1787-1799",
    publisher = "Wiley-Blackwell",
    source = "Crossref",
    title = "Semiempirical {GGA}-type density functional constructed with a long-range dispersion correction",
    url = "https://doi.org/10.1002/jcc.20495",
    volume = "27",
    year = "2006"
}

Close

Grimme2010

Stefan Grimme, Jens Antony, Stephan Ehrlich, Helge Krieg
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
J. Chem. Phys. 132, 154104 (2010)
URL: https://doi.org/10.1063/1.3382344
bibtex

@article{Grimme2010,
    author = "Grimme, Stefan and Antony, Jens and Ehrlich, Stephan and Krieg, Helge",
    doi = "10.1063/1.3382344",
    issn = "0021-9606, 1089-7690",
    journal = "J. Chem. Phys.",
    month = "April",
    number = "15",
    pages = "154104",
    publisher = "AIP Publishing",
    source = "Crossref",
    title = "A consistent and accurate ab initio parametrization of density functional dispersion correction {(DFT}-D) for the 94 elements H-Pu",
    url = "https://doi.org/10.1063/1.3382344",
    volume = "132",
    year = "2010"
}

Close

Grimme2011

Stefan Grimme, Stephan Ehrlich, Lars Goerigk
Effect of the damping function in dispersion corrected density functional theory
J. Comput. Chem. 32, 1456-1465 (2011)
URL: https://doi.org/10.1002/jcc.21759
bibtex

@article{Grimme2011,
    author = "Grimme, Stefan and Ehrlich, Stephan and Goerigk, Lars",
    doi = "10.1002/jcc.21759",
    issn = "0192-8651",
    journal = "J. Comput. Chem.",
    month = "March",
    number = "7",
    pages = "1456-1465",
    publisher = "Wiley-Blackwell",
    source = "Crossref",
    title = "Effect of the damping function in dispersion corrected density functional theory",
    url = "https://doi.org/10.1002/jcc.21759",
    volume = "32",
    year = "2011"
}

Close

Grimvall1981

G. Grimvall
The electron-phonon interaction in metals
North-Holland Pub. Co. : sole distributors for the U.S.A. and Canada, Elsevier North-Holland (1981)isbn: 9780444861054
URL: https://books.google.be/books?id=CkR9AAAAIAAJ
bibtex

@book{Grimvall1981,
    author = "Grimvall, G.",
    title = "The electron-phonon interaction in metals",
    isbn = "9780444861054",
    lccn = "lc81000365",
    series = "Selected topics in solid state physics",
    url = "https://books.google.be/books?id=CkR9AAAAIAAJ",
    year = "1981",
    publisher = "North-Holland Pub. Co. : sole distributors for the U.S.A. and Canada, Elsevier North-Holland"
}

Close

Grosse-Kunstleve2002

R. W. Grosse-Kunstleve, P. D. Adams
On the handling of atomic anisotropic displacement parameters
Journal of Applied Crystallography 35, 477–480 (2002)
URL: https://doi.org/10.1107/S0021889802008580
bibtex

@article{Grosse-Kunstleve2002,
    author = "Grosse-Kunstleve, R. W. and Adams, P. D.",
    title = "{On the handling of atomic anisotropic displacement parameters}",
    journal = "Journal of Applied Crystallography",
    year = "2002",
    volume = "35",
    number = "4",
    pages = "477--480",
    month = "Aug",
    doi = "10.1107/S0021889802008580",
    url = "https://doi.org/10.1107/S0021889802008580"
}

Close

Groth2017

Simon Groth, Tobias Dornheim, Travis Sjostrom, Fionn D. Malone, W. M. C. Foulkes, Michael Bonitz
Ab initio Exchange-Correlation Free Energy of the Uniform Electron Gas at Warm Dense Matter Conditions
Phys. Rev. Lett. 119, 135001 (2017)
URL: https://link.aps.org/doi/10.1103/PhysRevLett.119.135001
bibtex

@article{Groth2017,
    author = "Groth, Simon and Dornheim, Tobias and Sjostrom, Travis and Malone, Fionn D. and Foulkes, W. M. C. and Bonitz, Michael",
    title = "Ab initio Exchange-Correlation Free Energy of the Uniform Electron Gas at Warm Dense Matter Conditions",
    journal = "Phys. Rev. Lett.",
    volume = "119",
    issue = "13",
    pages = "135001",
    year = "2017",
    month = "Sep",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevLett.119.135001",
    url = "https://link.aps.org/doi/10.1103/PhysRevLett.119.135001"
}

Close

Gruning2009

Myrta Gr"{u}ning, Andrea Marini, Xavier Gonze
Exciton-Plasmon States in Nanoscale Materials: Breakdown of the Tamm−Dancoff Approximation
Nano Lett. 9, 2820-2824 (2009)
URL: https://doi.org/10.1021/nl803717g
bibtex

@article{Gruning2009,
    author = {Gr\"{u}ning, Myrta and Marini, Andrea and Gonze, Xavier},
    doi = "10.1021/nl803717g",
    issn = "1530-6984, 1530-6992",
    journal = "Nano Lett.",
    month = "August",
    number = "8",
    pages = "2820-2824",
    publisher = "American Chemical Society (ACS)",
    source = "Crossref",
    title = "Exciton-Plasmon States in Nanoscale Materials: {Breakdown} of the {Tamm−Dancoff} Approximation",
    url = "https://doi.org/10.1021/nl803717g",
    volume = "9",
    year = "2009"
}

Close

Guido2013

Ciro A. Guido, Eric Brémond, Carlo Adamo, Pietro Cortona
Communication: One third: A new recipe for the PBE0 paradigm
J. Chem. Phys. 138, 021104 (2013)
URL: http://dx.doi.org/10.1063/1.4775591
bibtex

@article{Guido2013,
    author = "Guido, Ciro A. and Brémond, Eric and Adamo, Carlo and Cortona, Pietro",
    publisher = "AIP Publishing",
    doi = "10.1063/1.4775591",
    title = "Communication: {One} third: {A} new recipe for the {PBE0} paradigm",
    url = "http://dx.doi.org/10.1063/1.4775591",
    journal = "J. Chem. Phys.",
    issn = "0021-9606, 1089-7690",
    number = "2",
    month = "January",
    volume = "138",
    source = "Crossref",
    year = "2013",
    pages = "021104"
}

Close

Gulans2014

Andris Gulans, Stefan Kontur, Christian Meisenbichler, Dmitrii Nabok, Pasquale Pavone, Santiago Rigamonti, Stephan Sagmeister, Ute Werner, Claudia Draxl
exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory
J. Phys.: Condens. Matter 26, 363202 (2014)
URL: https://dx.doi.org/10.1088/0953-8984/26/36/363202
bibtex

@article{Gulans2014,
    author = "Gulans, Andris and Kontur, Stefan and Meisenbichler, Christian and Nabok, Dmitrii and Pavone, Pasquale and Rigamonti, Santiago and Sagmeister, Stephan and Werner, Ute and Draxl, Claudia",
    doi = "10.1088/0953-8984/26/36/363202",
    url = "https://dx.doi.org/10.1088/0953-8984/26/36/363202",
    year = "2014",
    month = "aug",
    publisher = "IOP Publishing",
    volume = "26",
    number = "36",
    pages = "363202",
    title = "exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory",
    journal = "J. Phys.: Condens. Matter"
}

Close

Gull2011

Emanuel Gull, Andrew J. Millis, Alexander I. Lichtenstein, Alexey N. Rubtsov, Matthias Troyer, Philipp Werner
Continuous-time Monte Carlo methods for quantum impurity models
Rev. Mod. Phys. 83, 349-404 (2011)
URL: https://doi.org/10.1103/revmodphys.83.349
bibtex

@article{Gull2011,
    author = "Gull, Emanuel and Millis, Andrew J. and Lichtenstein, Alexander I. and Rubtsov, Alexey N. and Troyer, Matthias and Werner, Philipp",
    doi = "10.1103/revmodphys.83.349",
    issn = "0034-6861, 1539-0756",
    journal = "Rev. Mod. Phys.",
    month = "May",
    number = "2",
    pages = "349-404",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Continuous-time Monte Carlo methods for quantum impurity models",
    url = "https://doi.org/10.1103/revmodphys.83.349",
    volume = "83",
    year = "2011"
}

Close

Gunnarsson1976

O. Gunnarsson, B. I. Lundqvist
Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism
Phys. Rev. B 13, 4274-4298 (1976)
URL: http://dx.doi.org/10.1103/physrevb.13.4274
bibtex

@article{Gunnarsson1976,
    author = "Gunnarsson, O. and Lundqvist, B. I.",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.13.4274",
    title = "Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism",
    url = "http://dx.doi.org/10.1103/physrevb.13.4274",
    journal = "Phys. Rev. B",
    issn = "0556-2805",
    number = "10",
    month = "May",
    volume = "13",
    source = "Crossref",
    year = "1976",
    pages = "4274-4298"
}

Close

Guster2021

Bogdan Guster, Pedro Melo, Bradley A. A. Martin, V'eronique Brousseau-Couture, Joao C. de Abreu, Anna Miglio, Matteo Giantomassi, Michel C^ot'e, Jarvist M. Frost, Matthieu J. Verstraete, Xavier Gonze
Fr"ohlich polaron effective mass and localization length in cubic materials: Degenerate and anisotropic electronic bands
Phys. Rev. B 104, 235123 (2021)
URL: https://link.aps.org/doi/10.1103/PhysRevB.104.235123
bibtex

@article{Guster2021,
    author = "Guster, Bogdan and Melo, Pedro and Martin, Bradley A. A. and Brousseau-Couture, V\'eronique and de Abreu, Joao C. and Miglio, Anna and Giantomassi, Matteo and C\^ot\'e, Michel and Frost, Jarvist M. and Verstraete, Matthieu J. and Gonze, Xavier",
    title = {Fr\"ohlich polaron effective mass and localization length in cubic materials: {D}egenerate and anisotropic electronic bands},
    journal = "Phys. Rev. B",
    volume = "104",
    issue = "23",
    pages = "235123",
    numpages = "16",
    year = "2021",
    month = "Dec",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.104.235123",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.104.235123"
}

Close

Gygi1986

F. Gygi, A. Baldereschi
Self-consistent Hartree-Fock and screened-exchange calculations in solids: Application to silicon
Phys. Rev. B 34, 4405–4408 (1986)
URL: https://link.aps.org/doi/10.1103/PhysRevB.34.4405
bibtex

@article{Gygi1986,
    author = "Gygi, F. and Baldereschi, A.",
    title = "Self-consistent Hartree-Fock and screened-exchange calculations in solids: Application to silicon",
    journal = "Phys. Rev. B",
    volume = "34",
    issue = "6",
    pages = "4405--4408",
    numpages = "0",
    year = "1986",
    month = "Sep",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.34.4405",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.34.4405"
}

Close

Haas2011

Philipp Haas, Fabien Tran, Peter Blaha, Karlheinz Schwarz
Construction of an optimal GGA functional for molecules and solids
Phys. Rev. B 83, 205117 (2011)
URL: http://dx.doi.org/10.1103/physrevb.83.205117
bibtex

@article{Haas2011,
    author = "Haas, Philipp and Tran, Fabien and Blaha, Peter and Schwarz, Karlheinz",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.83.205117",
    title = "Construction of an optimal {GGA} functional for molecules and solids",
    url = "http://dx.doi.org/10.1103/physrevb.83.205117",
    journal = "Phys. Rev. B",
    issn = "1098-0121, 1550-235X",
    number = "20",
    month = "May",
    volume = "83",
    source = "Crossref",
    year = "2011",
    pages = "205117"
}

Close

Hahn1983

T. Hahn
International tables for ctystallography
D. Reidel Publushing Company (1983)

bibtex

@book{Hahn1983,
    author = "Hahn, T.",
    publisher = "D. Reidel Publushing Company",
    title = "International tables for ctystallography",
    year = "1983"
}

Close

Hairer2003

E. Hairer, C. Lubich, G. Wanner
Geometric numerical integration illustrated by the Stomer-Verlet Method
Acta Numerica 12, 399-450 (2003)
URL: https://doi.org/10.1017/S0962492902000144
bibtex

@article{Hairer2003,
    author = "Hairer, E. and Lubich, C. and Wanner, G.",
    title = "Geometric numerical integration illustrated by the Stomer-Verlet Method",
    journal = "Acta Numerica",
    year = "2003",
    pages = "399-450",
    volume = "12",
    url = "https://doi.org/10.1017/S0962492902000144"
}

Close

Hamann1979

D. R. Hamann, M. Schl"{u}ter, C. Chiang
Norm-Conserving Pseudopotentials
Phys. Rev. Lett. 43, 1494-1497 (1979)
URL: https://doi.org/10.1103/physrevlett.43.1494
bibtex

@article{Hamann1979,
    author = {Hamann, D. R. and Schl\"{u}ter, M. and Chiang, C.},
    doi = "10.1103/physrevlett.43.1494",
    issn = "0031-9007",
    journal = "Phys. Rev. Lett.",
    month = "November",
    number = "20",
    pages = "1494-1497",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Norm-Conserving Pseudopotentials",
    url = "https://doi.org/10.1103/physrevlett.43.1494",
    volume = "43",
    year = "1979"
}

Close

Hamann1989

D. R. Hamann
Generalized norm-conserving pseudopotentials
Phys. Rev. B 40, 2980-2987 (1989)
URL: https://doi.org/10.1103/physrevb.40.2980
bibtex

@article{Hamann1989,
    author = "Hamann, D. R.",
    doi = "10.1103/physrevb.40.2980",
    issn = "0163-1829",
    journal = "Phys. Rev. B",
    month = "August",
    number = "5",
    pages = "2980-2987",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Generalized norm-conserving pseudopotentials",
    url = "https://doi.org/10.1103/physrevb.40.2980",
    volume = "40",
    year = "1989"
}

Close

Hamann2005

D. R. Hamann, Xifan Wu, Karin M. Rabe, David Vanderbilt
Metric tensor formulation of strain in density-functional perturbation theory
Phys. Rev. B 71, 035117 (2005)
URL: https://doi.org/10.1103/physrevb.71.035117
bibtex

@article{Hamann2005,
    author = "Hamann, D. R. and Wu, Xifan and Rabe, Karin M. and Vanderbilt, David",
    doi = "10.1103/physrevb.71.035117",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "January",
    number = "3",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Metric tensor formulation of strain in density-functional perturbation theory",
    url = "https://doi.org/10.1103/physrevb.71.035117",
    volume = "71",
    year = "2005",
    pages = "035117"
}

Close

Hamann2009

D. R. Hamann, David Vanderbilt
Maximally localized Wannier functions for GW quasiparticles
Phys. Rev. B 79, 045109 (2009)
URL: http://dx.doi.org/10.1103/physrevb.79.045109
bibtex

@article{Hamann2009,
    author = "Hamann, D. R. and Vanderbilt, David",
    doi = "10.1103/physrevb.79.045109",
    number = "4",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevb.79.045109",
    volume = "79",
    pages = "045109",
    journal = "Phys. Rev. B",
    publisher = "American Physical Society (APS)",
    title = "Maximally localized Wannier functions for {GW} quasiparticles",
    issn = "1098-0121, 1550-235X",
    year = "2009",
    month = "January"
}

Close

Hamann2013

D. R. Hamann
Optimized norm-conserving Vanderbilt pseudopotentials
Phys. Rev. B 88, 085117 (2013)
URL: https://doi.org/10.1103/physrevb.88.085117
bibtex

@article{Hamann2013,
    author = "Hamann, D. R.",
    doi = "10.1103/physrevb.88.085117",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "August",
    number = "8",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Optimized norm-conserving Vanderbilt pseudopotentials",
    url = "https://doi.org/10.1103/physrevb.88.085117",
    volume = "88",
    year = "2013",
    pages = "085117"
}

Close

Hammer1999

B. Hammer, L. B. Hansen, J. K. Nørskov
Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals
Phys. Rev. B 59, 7413-7421 (1999)
URL: http://dx.doi.org/10.1103/physrevb.59.7413
bibtex

@article{Hammer1999,
    author = "Hammer, B. and Hansen, L. B. and Nørskov, J. K.",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.59.7413",
    title = "Improved adsorption energetics within density-functional theory using revised Perdew-{Burke}-Ernzerhof functionals",
    url = "http://dx.doi.org/10.1103/physrevb.59.7413",
    journal = "Phys. Rev. B",
    issn = "0163-1829, 1095-3795",
    number = "11",
    month = "March",
    volume = "59",
    source = "Crossref",
    year = "1999",
    pages = "7413-7421"
}

Close

Hamprecht1998

Fred A. Hamprecht, Aron J. Cohen, David J. Tozer, Nicholas C. Handy
Development and assessment of new exchange-correlation functionals
J. Chem. Phys. 109, 6264-6271 (1998)
URL: http://dx.doi.org/10.1063/1.477267
bibtex

@article{Hamprecht1998,
    author = "Hamprecht, Fred A. and Cohen, Aron J. and Tozer, David J. and Handy, Nicholas C.",
    publisher = "AIP Publishing",
    doi = "10.1063/1.477267",
    title = "Development and assessment of new exchange-correlation functionals",
    url = "http://dx.doi.org/10.1063/1.477267",
    journal = "J. Chem. Phys.",
    issn = "0021-9606, 1089-7690",
    number = "15",
    month = "October",
    volume = "109",
    source = "Crossref",
    year = "1998",
    pages = "6264-6271"
}

Close

Han1988

Oc Hee Han, Hye Kyung C Timken, Eric Oldfield
Solid-state ‘‘magic-angle’’ sample-spinning nuclear magnetic resonance spectroscopic study of group III–V (13–15) semiconductors
J. Chem. Phys. 89, 6046–6052 (1988)

bibtex

@article{Han1988,
    author = "Han, Oc Hee and Timken, Hye Kyung C and Oldfield, Eric",
    title = "Solid-state ‘‘magic-angle’’ sample-spinning nuclear magnetic resonance spectroscopic study of group {III--V} (13--15) semiconductors",
    journal = "J. Chem. Phys.",
    volume = "89",
    number = "10",
    pages = "6046--6052",
    year = "1988",
    publisher = "American Institute of Physics"
}

Close

Han2018

Turan Birol Qiang Han, Kristjan Haule
Phonon softening due to melting of the ferromagnetic order in elemental iron
Phys. Rev. Lett. 120, 187203 (2018)
DOI: https://doi.org/10.1103/PhysRevLett.120.187203
bibtex

@article{Han2018,
    author = "Qiang Han, Turan Birol and Haule, Kristjan",
    title = "Phonon softening due to melting of the ferromagnetic order in elemental iron",
    journal = "Phys. Rev. Lett.",
    volume = "120",
    number = "18",
    pages = "187203",
    year = "2018",
    publisher = "APS",
    doi = "https://doi.org/10.1103/PhysRevLett.120.187203"
}

Close

Handy1998

Nicholas C. Handy, David J. Tozer
The development of new exchange-correlation functionals: 3
Molecular Physics 94, 707-715 (1998)
URL: http://dx.doi.org/10.1080/002689798167863
bibtex

@article{Handy1998,
    author = "Handy, Nicholas C. and Tozer, David J.",
    publisher = "Informa UK Limited",
    doi = "10.1080/002689798167863",
    title = "The development of new exchange-correlation functionals: {3}",
    url = "http://dx.doi.org/10.1080/002689798167863",
    journal = "Molecular Physics",
    issn = "0026-8976, 1362-3028",
    number = "4",
    month = "July",
    volume = "94",
    source = "Crossref",
    year = "1998",
    pages = "707-715"
}

Close

Handy2001

Nicholas C. Handy, Aron J. Cohen
Left-right correlation energy
Molecular Physics 99, 403-412 (2001)
URL: http://dx.doi.org/10.1080/00268970010018431
bibtex

@article{Handy2001,
    author = "Handy, Nicholas C. and Cohen, Aron J.",
    publisher = "Informa UK Limited",
    doi = "10.1080/00268970010018431",
    title = "Left-right correlation energy",
    url = "http://dx.doi.org/10.1080/00268970010018431",
    journal = "Molecular Physics",
    issn = "0026-8976, 1362-3028",
    number = "5",
    month = "March",
    volume = "99",
    source = "Crossref",
    year = "2001",
    pages = "403-412"
}

Close

Handy2002

Nicholas C. Handy, Aron J. Cohen
A dynamical correlation functional
J. Chem. Phys. 116, 5411-5418 (2002)
URL: https://doi.org/10.1063/1.1457432
bibtex

@article{Handy2002,
    author = "Handy, Nicholas C. and Cohen, Aron J.",
    title = "A dynamical correlation functional",
    journal = "J. Chem. Phys.",
    volume = "116",
    number = "13",
    pages = "5411-5418",
    year = "2002",
    doi = "10.1063/1.1457432",
    URL = "https://doi.org/10.1063/1.1457432"
}

Close

Harju2013

Ari Harju, Topi Siro, Filippo Federici Canova, Samuli Hakala, Teemu Rantalaiho
Computational Physics on Graphics Processing Units
Springer-Verlag (2013)isbn: 978-3-642-36802-8
URL: http://dx.doi.org/10.1007/978-3-642-36803-5_1
bibtex

@inproceedings{Harju2013,
    author = "Harju, Ari and Siro, Topi and Canova, Filippo Federici and Hakala, Samuli and Rantalaiho, Teemu",
    title = "Computational Physics on Graphics Processing Units",
    booktitle = "Proceedings of the 11th International Conference on Applied Parallel and Scientific Computing",
    series = "PARA'12",
    year = "2013",
    isbn = "978-3-642-36802-8",
    location = "Helsinki, Finland",
    pages = "3--26",
    numpages = "24",
    url = "http://dx.doi.org/10.1007/978-3-642-36803-5\_1",
    doi = "10.1007/978-3-642-36803-5\_1",
    acmid = "2451766",
    publisher = "Springer-Verlag",
    address = "Berlin, Heidelberg",
    keywords = "computational physics, graphics processing units"
}

Close

Harl2010

Judith Harl, Laurids Schimka, Georg Kresse
Assessing the quality of the random phase approximation for lattice constants and atomization energies of solids
Phys. Rev. B 81, 115126 (2010)
URL: https://doi.org/10.1103/physrevb.81.115126
bibtex

@article{Harl2010,
    author = "Harl, Judith and Schimka, Laurids and Kresse, Georg",
    doi = "10.1103/physrevb.81.115126",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "March",
    number = "11",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Assessing the quality of the random phase approximation for lattice constants and atomization energies of solids",
    url = "https://doi.org/10.1103/physrevb.81.115126",
    volume = "81",
    year = "2010",
    pages = "115126"
}

Close

Hartwigsen1998

C. Hartwigsen, S. Goedecker, J. Hutter
Relativistic separable dual-space Gaussian pseudopotentials from H to Rn
Phys. Rev. B 58, 3641-3662 (1998)
URL: https://doi.org/10.1103/physrevb.58.3641
bibtex

@article{Hartwigsen1998,
    author = "Hartwigsen, C. and Goedecker, S. and Hutter, J.",
    doi = "10.1103/physrevb.58.3641",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "August",
    number = "7",
    pages = "3641-3662",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Relativistic separable dual-space {Gaussian} pseudopotentials from H to Rn",
    url = "https://doi.org/10.1103/physrevb.58.3641",
    volume = "58",
    year = "1998"
}

Close

Haule2015

Kristjan Haule, Turan Birol
Free Energy from Stationary Implementation of the \(\mathrmDFT+\mathrmDMFT\) Functional
Phys. Rev. Lett. 115, 256402 (2015)
URL: https://link.aps.org/doi/10.1103/PhysRevLett.115.256402
bibtex

@article{Haule2015,
    author = "Haule, Kristjan and Birol, Turan",
    title = "Free Energy from Stationary Implementation of the $\mathrm{DFT}+\mathrm{DMFT}$ Functional",
    journal = "Phys. Rev. Lett.",
    volume = "115",
    issue = "25",
    pages = "256402",
    numpages = "6",
    year = "2015",
    month = "Dec",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevLett.115.256402",
    url = "https://link.aps.org/doi/10.1103/PhysRevLett.115.256402"
}

Close

Haule2015a

Kristjan Haule
Exact double counting in combining the dynamical mean field theory and the density functional theory
Phys. Rev. Lett. 115, 196403 (2015)
DOI: https://doi.org/10.1103/PhysRevLett.115.196403
bibtex

@article{Haule2015a,
    author = "Haule, Kristjan",
    title = "Exact double counting in combining the dynamical mean field theory and the density functional theory",
    journal = "Phys. Rev. Lett.",
    volume = "115",
    number = "19",
    pages = "196403",
    year = "2015",
    publisher = "APS",
    doi = "https://doi.org/10.1103/PhysRevLett.115.196403"
}

Close

Haydock1980

Roger Haydock
The recursive solution of the Schr"odinger equation
Comput. Phys. Commun. 20, 11-16 (1980)
URL: https://doi.org/10.1016/0010-4655(80)90101-0
bibtex

@article{Haydock1980,
    author = "Haydock, Roger",
    doi = "10.1016/0010-4655(80)90101-0",
    issn = "0010-4655",
    journal = "Comput. Phys. Commun.",
    month = "September",
    number = "1",
    pages = "11-16",
    publisher = "Elsevier BV",
    source = "Crossref",
    title = {The recursive solution of the {Schr\"{o}dinger} equation},
    url = "https://doi.org/10.1016/0010-4655(80)90101-0",
    volume = "20",
    year = "1980"
}

Close

He2014

Lianhua He, Fang Liu, Geoffroy Hautier, Micael J. T. Oliveira, Miguel A. L. Marques, Fernando D. Vila, J. J. Rehr, G.-M. Rignanese, Aihui Zhou
Accuracy of generalized gradient approximation functionals for density-functional perturbation theory calculations
Phys. Rev. B 89, 064305 (2014)
URL: https://doi.org/10.1103/physrevb.89.064305
bibtex

@article{He2014,
    author = "He, Lianhua and Liu, Fang and Hautier, Geoffroy and Oliveira, Micael J. T. and Marques, Miguel A. L. and Vila, Fernando D. and Rehr, J. J. and Rignanese, G.-M. and Zhou, Aihui",
    doi = "10.1103/physrevb.89.064305",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "February",
    number = "6",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Accuracy of generalized gradient approximation functionals for density-functional perturbation theory calculations",
    url = "https://doi.org/10.1103/physrevb.89.064305",
    volume = "89",
    year = "2014",
    pages = "064305"
}

Close

Hedin1965

Lars Hedin
New Method for Calculating the One-Particle Green’s Function with Application to the Electron-Gas Problem
Phys. Rev. 139, A796-A823 (1965)
URL: https://doi.org/10.1103/physrev.139.a796
bibtex

@article{Hedin1965,
    author = "Hedin, Lars",
    doi = "10.1103/physrev.139.a796",
    issn = "0031-899X",
    journal = "Phys. Rev.",
    month = "August",
    number = "3A",
    pages = "A796-A823",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem",
    url = "https://doi.org/10.1103/physrev.139.a796",
    volume = "139",
    year = "1965"
}

Close

Hedin1971

L Hedin, B I Lundqvist
Explicit local exchange-correlation potentials
J. Phys. C: Solid State Phys. 4, 2064-2083 (1971)
URL: http://dx.doi.org/10.1088/0022-3719/4/14/022
bibtex

@article{Hedin1971,
    author = "Hedin, L and Lundqvist, B I",
    publisher = "IOP Publishing",
    doi = "10.1088/0022-3719/4/14/022",
    title = "Explicit local exchange-correlation potentials",
    url = "http://dx.doi.org/10.1088/0022-3719/4/14/022",
    journal = "J. Phys. C: Solid State Phys.",
    issn = "0022-3719",
    number = "14",
    month = "October",
    volume = "4",
    source = "Crossref",
    year = "1971",
    pages = "2064-2083"
}

Close

Hellman2011

O. Hellman, I. A. Abrikosov, S. I. Simak
Lattice dynamics of anharmonic solids from first principles
Phys. Rev. B 84, 180301 (2011)
URL: https://link.aps.org/doi/10.1103/PhysRevB.84.180301
bibtex

@article{Hellman2011,
    author = "Hellman, O. and Abrikosov, I. A. and Simak, S. I.",
    title = "Lattice dynamics of anharmonic solids from first principles",
    journal = "Phys. Rev. B",
    volume = "84",
    issue = "18",
    pages = "180301",
    numpages = "4",
    year = "2011",
    month = "Nov",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.84.180301",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.84.180301"
}

Close

Hellman2013

O. Hellman, P. Steneteg, I. A. Abrikosov, S. I. Simak
Temperature dependent effective potential method for accurate free energy calculations of solids
Phys. Rev. B 87, 104111 (2013)
URL: https://link.aps.org/doi/10.1103/PhysRevB.87.104111
bibtex

@article{Hellman2013,
    author = "Hellman, O. and Steneteg, P. and Abrikosov, I. A. and Simak, S. I.",
    title = "Temperature dependent effective potential method for accurate free energy calculations of solids",
    journal = "Phys. Rev. B",
    volume = "87",
    issue = "10",
    pages = "104111",
    numpages = "8",
    year = "2013",
    month = "Mar",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.87.104111",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.87.104111"
}

Close

Hellman2013a

O. Hellman, I. A. Abrikosov
Temperature-dependent effective third-order interatomic force constants from first principles
Phys. Rev. B 88, 144301 (2013)
URL: http://dx.doi.org/10.1103/physrevb.88.144301
bibtex

@article{Hellman2013a,
    author = "Hellman, O. and Abrikosov, I. A.",
    title = "Temperature-dependent effective third-order interatomic force constants from first principles",
    journal = "Phys. Rev. B",
    volume = "88",
    issue = "14",
    pages = "144301",
    numpages = "5",
    year = "2013",
    month = "Oct",
    publisher = "American Physical Society",
    doi = "10.1103/physrevb.88.144301",
    url = "http://dx.doi.org/10.1103/physrevb.88.144301"
}

Close

Hellwege1985

Electrical Resistivity, Thermoelectrical Power and Optical Properties
Springer-Verlag (1985)isbn: 354011694X
URL: https://doi.org/10.1007/b19992
bibtex

@book{Hellwege1985,
    doi = "10.1007/b19992",
    publisher = "Springer-Verlag",
    source = "Crossref",
    title = "Electrical Resistivity, Thermoelectrical Power and Optical Properties",
    url = "https://doi.org/10.1007/b19992",
    year = "1985",
    isbn = "354011694X"
}

Close

Henderson2008

Thomas M. Henderson, Benjamin G. Janesko, Gustavo E. Scuseria
Generalized gradient approximation model exchange holes for range-separated hybrids
J. Chem. Phys. 128, 194105 (2008)
URL: http://dx.doi.org/10.1063/1.2921797
bibtex

@article{Henderson2008,
    author = "Henderson, Thomas M. and Janesko, Benjamin G. and Scuseria, Gustavo E.",
    publisher = "AIP Publishing",
    doi = "10.1063/1.2921797",
    title = "Generalized gradient approximation model exchange holes for range-separated hybrids",
    url = "http://dx.doi.org/10.1063/1.2921797",
    journal = "J. Chem. Phys.",
    issn = "0021-9606, 1089-7690",
    number = "19",
    month = "May",
    volume = "128",
    source = "Crossref",
    year = "2008",
    pages = "194105"
}

Close

Hendrikse1995

Z.W. Hendrikse, M.O. Elout, W.J.A. Maaskant
Computation of the independent elements of the dynamical matrix
Comput. Phys. Commun. 86, 297 - 311 (1995)
URL: http://www.sciencedirect.com/science/article/pii/001046559400164W
bibtex

@article{Hendrikse1995,
    author = "Hendrikse, Z.W. and Elout, M.O. and Maaskant, W.J.A.",
    title = "Computation of the independent elements of the dynamical matrix",
    journal = "Comput. Phys. Commun.",
    volume = "86",
    number = "3",
    pages = "297 - 311",
    year = "1995",
    issn = "0010-4655",
    doi = "https://doi.org/10.1016/0010-4655(94)00164-W",
    url = "http://www.sciencedirect.com/science/article/pii/001046559400164W"
}

Close

Henkelman2000

Graeme Henkelman, Hannes Jónsson
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
J. Chem. Phys. 113, 9978-9985 (2000)
URL: https://doi.org/10.1063/1.1323224
bibtex

@article{Henkelman2000,
    author = "Henkelman, Graeme and Jónsson, Hannes",
    doi = "10.1063/1.1323224",
    issn = "0021-9606, 1089-7690",
    journal = "J. Chem. Phys.",
    month = "December",
    number = "22",
    pages = "9978-9985",
    publisher = "AIP Publishing",
    source = "Crossref",
    title = "Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points",
    url = "https://doi.org/10.1063/1.1323224",
    volume = "113",
    year = "2000"
}

Close

Henkelman2000a

G. Henkelman, B. P. Uberuaga, H. Jonsson
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
The Journal of Chem. Phys. 113, 9901 (2000)
DOI: https://doi.org/10.1063/1.1329672
bibtex

@article{Henkelman2000a,
    author = "Henkelman, G. and Uberuaga, B. P. and Jonsson, H.",
    title = "A climbing image nudged elastic band method for finding saddle points and minimum energy paths",
    journal = "The Journal of Chem. Phys.",
    year = "2000",
    pages = "9901",
    volume = "113",
    doi = "10.1063/1.1329672"
}

Close

Henkelman2006

Graeme Henkelman, Andri Arnaldsson, Hannes Jónsson
A fast and robust algorithm for Bader decomposition of charge density
Comput. Mater. Sci. 36, 354-360 (2006)
URL: http://dx.doi.org/10.1016/j.commatsci.2005.04.010
bibtex

@article{Henkelman2006,
    author = "Henkelman, Graeme and Arnaldsson, Andri and Jónsson, Hannes",
    doi = "10.1016/j.commatsci.2005.04.010",
    number = "3",
    pages = "354-360",
    source = "Crossref",
    url = "http://dx.doi.org/10.1016/j.commatsci.2005.04.010",
    volume = "36",
    journal = "Comput. Mater. Sci.",
    publisher = "Elsevier BV",
    title = "A fast and robust algorithm for Bader decomposition of charge density",
    issn = "0927-0256",
    year = "2006",
    month = "June"
}

Close

Herman1969

Frank Herman, John P. Van Dyke, Irene B. Ortenburger
Improved Statistical Exchange Approximation for Inhomogeneous Many-Electron Systems
Phys. Rev. Lett. 22, 807-811 (1969)
URL: http://dx.doi.org/10.1103/physrevlett.22.807
bibtex

@article{Herman1969,
    author = "Herman, Frank and Van Dyke, John P. and Ortenburger, Irene B.",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevlett.22.807",
    title = "Improved Statistical Exchange Approximation for Inhomogeneous Many-Electron Systems",
    url = "http://dx.doi.org/10.1103/physrevlett.22.807",
    journal = "Phys. Rev. Lett.",
    issn = "0031-9007",
    number = "16",
    month = "April",
    volume = "22",
    source = "Crossref",
    year = "1969",
    pages = "807-811"
}

Close

Herman2009

F. Herman, I. B. Ortenburger, J. P. Van Dyke
A method for improving the physical realism of first-principles band structure calculations
Int. J. Quantum Chem. 4, 827-846 (2009)
URL: http://dx.doi.org/10.1002/qua.560040746
bibtex

@article{Herman2009,
    author = "Herman, F. and Ortenburger, I. B. and Van Dyke, J. P.",
    publisher = "Wiley",
    doi = "10.1002/qua.560040746",
    title = "A method for improving the physical realism of first-principles band structure calculations",
    url = "http://dx.doi.org/10.1002/qua.560040746",
    journal = "Int. J. Quantum Chem.",
    issn = "0020-7608, 1097-461X",
    number = "S3B",
    month = "June",
    volume = "4",
    source = "Crossref",
    year = "2009",
    pages = "827-846"
}

Close

Hermet2009

P Hermet, M Veithen, Ph Ghosez
Raman scattering intensities in BaTiO3 and PbTiO3 prototypical ferroelectrics from density functional theory
J. Phys.: Condens. Matter 21, 215901 (2009)
URL: https://doi.org/10.1088/0953-8984/21/21/215901
bibtex

@article{Hermet2009,
    author = "Hermet, P and Veithen, M and Ghosez, Ph",
    doi = "10.1088/0953-8984/21/21/215901",
    issn = "0953-8984, 1361-648X",
    journal = "J. Phys.: Condens. Matter",
    month = "April",
    number = "21",
    pages = "215901",
    publisher = "IOP Publishing",
    source = "Crossref",
    title = "Raman scattering intensities in BaTiO3 and PbTiO3 prototypical ferroelectrics from density functional theory",
    url = "https://doi.org/10.1088/0953-8984/21/21/215901",
    volume = "21",
    year = "2009"
}

Close

Heyd2003

Jochen Heyd, Gustavo E. Scuseria, Matthias Ernzerhof
Hybrid functionals based on a screened Coulomb potential
J. Chem. Phys. 118, 8207-8215 (2003)
URL: http://dx.doi.org/10.1063/1.1564060
bibtex

@article{Heyd2003,
    author = "Heyd, Jochen and Scuseria, Gustavo E. and Ernzerhof, Matthias",
    publisher = "AIP Publishing",
    doi = "10.1063/1.1564060",
    title = "Hybrid functionals based on a screened Coulomb potential",
    url = "http://dx.doi.org/10.1063/1.1564060",
    journal = "J. Chem. Phys.",
    issn = "0021-9606, 1089-7690",
    number = "18",
    month = "May",
    volume = "118",
    source = "Crossref",
    year = "2003",
    pages = "8207-8215"
}

Close

Heyd2006

Jochen Heyd, Gustavo E. Scuseria, Matthias Ernzerhof
Erratum: hybrid functionals based on a screened Coulomb potential - J. Chem. Phys. 118, 8207 (2003)
J. Chem. Phys. 124, 219906 (2006)
URL: http://dx.doi.org/10.1063/1.2204597
bibtex

@article{Heyd2006,
    author = "Heyd, Jochen and Scuseria, Gustavo E. and Ernzerhof, Matthias",
    publisher = "AIP Publishing",
    doi = "10.1063/1.2204597",
    title = "Erratum: hybrid functionals based on a screened Coulomb potential - J. Chem. Phys. 118, 8207 (2003)",
    url = "http://dx.doi.org/10.1063/1.2204597",
    journal = "J. Chem. Phys.",
    issn = "0021-9606, 1089-7690",
    number = "21",
    month = "June",
    volume = "124",
    source = "Crossref",
    year = "2006",
    pages = "219906"
}

Close

HjorthLarsen2017

Ask Hjorth Larsen, Jens Jørgen Mortensen, Jakob Blomqvist, Ivano E Castelli, Rune Christensen, Marcin Dułak, Jesper Friis, Michael N Groves, Bjørk Hammer, Cory Hargus, Eric D Hermes, Paul C Jennings, Peter Bjerre Jensen, James Kermode, John R Kitchin, Esben Leonhard Kolsbjerg, Joseph Kubal, Kristen Kaasbjerg, Steen Lysgaard, Jón Bergmann Maronsson, Tristan Maxson, Thomas Olsen, Lars Pastewka, Andrew Peterson, Carsten Rostgaard, Jakob Schiøtz, Ole Sch"{u}tt, Mikkel Strange, Kristian S Thygesen, Tejs Vegge, Lasse Vilhelmsen, Michael Walter, Zhenhua Zeng, Karsten W Jacobsen
The atomic simulation environment—a Python library for working with atoms
J. Phys.: Condens. Matter 29, 273002 (2017)
URL: http://dx.doi.org/10.1088/1361-648X/aa680e
bibtex

@article{HjorthLarsen2017,
    author = {Hjorth Larsen, Ask and Jørgen Mortensen, Jens and Blomqvist, Jakob and Castelli, Ivano E and Christensen, Rune and Dułak, Marcin and Friis, Jesper and Groves, Michael N and Hammer, Bjørk and Hargus, Cory and Hermes, Eric D and Jennings, Paul C and Bjerre Jensen, Peter and Kermode, James and Kitchin, John R and Leonhard Kolsbjerg, Esben and Kubal, Joseph and Kaasbjerg, Kristen and Lysgaard, Steen and Bergmann Maronsson, Jón and Maxson, Tristan and Olsen, Thomas and Pastewka, Lars and Peterson, Andrew and Rostgaard, Carsten and Schiøtz, Jakob and Sch\"{u}tt, Ole and Strange, Mikkel and Thygesen, Kristian S and Vegge, Tejs and Vilhelmsen, Lasse and Walter, Michael and Zeng, Zhenhua and Jacobsen, Karsten W},
    title = "The atomic simulation environment—a Python library for working with atoms",
    volume = "29",
    ISSN = "1361-648X",
    url = "http://dx.doi.org/10.1088/1361-648X/aa680e",
    DOI = "10.1088/1361-648x/aa680e",
    number = "27",
    journal = "J. Phys.: Condens. Matter",
    publisher = "IOP Publishing",
    year = "2017",
    month = "June",
    pages = "273002"
}

Close

Hobbs2000

D. Hobbs, G. Kresse, J. Hafner
Fully unconstrained noncollinear magnetism within the projector augmented-wave method
Phys. Rev. B 62, 11556-11570 (2000)
URL: http://dx.doi.org/10.1103/physrevb.62.11556
bibtex

@article{Hobbs2000,
    author = "Hobbs, D. and Kresse, G. and Hafner, J.",
    doi = "10.1103/physrevb.62.11556",
    number = "17",
    pages = "11556-11570",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevb.62.11556",
    volume = "62",
    journal = "Phys. Rev. B",
    publisher = "American Physical Society (APS)",
    title = "Fully unconstrained noncollinear magnetism within the projector augmented-wave method",
    issn = "0163-1829, 1095-3795",
    year = "2000",
    month = "November"
}

Close

Hohenberg1964

P. Hohenberg, W. Kohn
Inhomogeneous Electron Gas
Phys. Rev. 136, B864-B871 (1964)
URL: https://doi.org/10.1103/physrev.136.b864
bibtex

@article{Hohenberg1964,
    author = "Hohenberg, P. and Kohn, W.",
    doi = "10.1103/physrev.136.b864",
    issn = "0031-899X",
    journal = "Phys. Rev.",
    month = "November",
    number = "3B",
    pages = "B864-B871",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Inhomogeneous Electron Gas",
    url = "https://doi.org/10.1103/physrev.136.b864",
    volume = "136",
    year = "1964"
}

Close

Hollebon2022

P. Hollebon, T. Sjostrom
Hybrid Kohn–Sham + Thomas–Fermi scheme for high-temperature density functional theory
Phy. Rev. B 105, 235114 (2022)

bibtex

@article{Hollebon2022,
    author = "Hollebon, P. and Sjostrom, T.",
    journal = "Phy. Rev. B",
    pages = "235114",
    title = "Hybrid {Kohn--Sham} + {Thomas--Fermi} scheme for high-temperature density functional theory",
    volume = "105",
    year = "2022"
}

Close

Holzwarth1997

N. A. W. Holzwarth, G. E. Matthews, R. B. Dunning, A. R. Tackett, Y. Zeng
Comparison of the projector augmented-wave, pseudopotential, and linearized augmented-plane-wave formalisms for density-functional calculations of solids
Phys. Rev. B 55, 2005-2017 (1997)
URL: http://dx.doi.org/10.1103/physrevb.55.2005
bibtex

@article{Holzwarth1997,
    author = "Holzwarth, N. A. W. and Matthews, G. E. and Dunning, R. B. and Tackett, A. R. and Zeng, Y.",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.55.2005",
    title = "Comparison of the projector augmented-wave, pseudopotential, and linearized augmented-plane-wave formalisms for density-functional calculations of solids",
    url = "http://dx.doi.org/10.1103/physrevb.55.2005",
    journal = "Phys. Rev. B",
    issn = "0163-1829, 1095-3795",
    number = "4",
    month = "January",
    volume = "55",
    source = "Crossref",
    year = "1997",
    pages = "2005-2017"
}

Close

Holzwarth2001

N.A.W. Holzwarth, A.R. Tackett, G.E. Matthews
A Projector Augmented Wave (PAW) code for electronic structure calculations, Part I: Atompaw for generating atom-centered functions
Comput. Phys. Commun. 135, 329-347 (2001)
URL: https://doi.org/10.1016/s0010-4655(00)00244-7
bibtex

@article{Holzwarth2001,
    author = "Holzwarth, N.A.W. and Tackett, A.R. and Matthews, G.E.",
    doi = "10.1016/s0010-4655(00)00244-7",
    issn = "0010-4655",
    journal = "Comput. Phys. Commun.",
    month = "April",
    number = "3",
    pages = "329-347",
    publisher = "Elsevier BV",
    source = "Crossref",
    title = "A Projector Augmented Wave {(PAW)} code for electronic structure calculations, Part I: {Atompaw} for generating atom-centered functions",
    url = "https://doi.org/10.1016/s0010-4655(00)00244-7",
    volume = "135",
    year = "2001"
}

Close

Holzwarth2022

N. A. W. Holzwarth, Marc Torrent, Jean-Baptiste Charraud, Michel C^ot'e
Cubic Spline Solver for Generalized Density Functional Treatments of Atoms and Generation of Atomic Datasets for Use with Exchange-Correlation Functionals Including Meta-GGA
Phys. Rev. B 105, 125144 (2022)
URL: https://link.aps.org/doi/10.1103/PhysRevB.105.125144
bibtex

@article{Holzwarth2022,
    author = "Holzwarth, N. A. W. and Torrent, Marc and Charraud, Jean-Baptiste and C\^ot\'e, Michel",
    title = "Cubic Spline Solver for Generalized Density Functional Treatments of Atoms and Generation of Atomic Datasets for Use with Exchange-Correlation Functionals Including Meta-{{GGA}}",
    year = "2022",
    journal = "Phys. Rev. B",
    shortjournal = "Phys. Rev. B",
    volume = "105",
    number = "12",
    pages = "125144",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.105.125144",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.105.125144"
}

Close

Honma1977

Akio Honma
Dipolar Lattice-Sums with Applications to the Exciton Bands of Anthracene Crystal and the Crystal Field due to Point Charges
Journal of the Physical Society of Japan 42, 1129-1135 (1977)
URL: https://doi.org/10.1143/JPSJ.42.1129
bibtex

@article{Honma1977,
    author = "Honma, Akio",
    title = "Dipolar Lattice-Sums with Applications to the Exciton Bands of Anthracene Crystal and the Crystal Field due to Point Charges",
    journal = "Journal of the Physical Society of Japan",
    volume = "42",
    number = "4",
    pages = "1129-1135",
    year = "1977",
    doi = "10.1143/JPSJ.42.1129",
    URL = "https://doi.org/10.1143/JPSJ.42.1129"
}

Close

Huang1993

Ming-Zhu Huang, W. Y. Ching
Calculation of optical excitations in cubic semiconductors. I. Electronic structure and linear response
Phys. Rev. B 47, 9449-9463 (1993)
URL: https://doi.org/10.1103/physrevb.47.9449
bibtex

@article{Huang1993,
    author = "Huang, Ming-Zhu and Ching, W. Y.",
    title = "Calculation of optical excitations in cubic semiconductors. I. Electronic structure and linear response",
    journal = "Phys. Rev. B",
    volume = "47",
    number = "15",
    pages = "9449-9463",
    year = "1993",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    doi = "10.1103/physrevb.47.9449",
    issn = "0163-1829, 1095-3795",
    url = "https://doi.org/10.1103/physrevb.47.9449",
    month = "April"
}

Close

Huber2020

Sebastiaan P Huber, Spyros Zoupanos, Martin Uhrin, Leopold Talirz, Leonid Kahle, Rico H"{a}uselmann, Dominik Gresch, Tiziano M"{u}ller, Aliaksandr V Yakutovich, Casper W Andersen, Francisco F Ramirez, Carl S Adorf, Fernando Gargiulo, Snehal Kumbhar, Elsa Passaro, Conrad Johnston, Andrius Merkys, Andrea Cepellotti, Nicolas Mounet, Nicola Marzari, Boris Kozinsky, Giovanni Pizzi
AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance
Scientific Data 7, 300 (2020)
URL: https://www.nature.com/articles/s41597-020-00638-4
bibtex

@article{Huber2020,
    author = {Huber, Sebastiaan P and Zoupanos, Spyros and Uhrin, Martin and Talirz, Leopold and Kahle, Leonid and H\"{a}uselmann, Rico and Gresch, Dominik and M\"{u}ller, Tiziano and Yakutovich, Aliaksandr V and Andersen, Casper W and Ramirez, Francisco F and Adorf, Carl S and Gargiulo, Fernando and Kumbhar, Snehal and Passaro, Elsa and Johnston, Conrad and Merkys, Andrius and Cepellotti, Andrea and Mounet, Nicolas and Marzari, Nicola and Kozinsky, Boris and Pizzi, Giovanni},
    title = "AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance",
    journal = "Scientific Data",
    issue = "1",
    volume = "7",
    pages = "300",
    number = "300",
    year = "2020",
    publisher = "Nature",
    url = "https://www.nature.com/articles/s41597-020-00638-4",
    doi = "10.1038/s41597-020-00638-4",
    optdoi = "10.1038/s41597-020-00638-4"
}

Close

Hufner1984

S. H"ufner, J. Osterwalder, T. Riesterer, F. Hulliger
Photoemission and inverse photoemission spectroscopy of NiO
Solid State Communications 52, 793-796 (1984)
URL: http://dx.doi.org/10.1016/0038-1098(84)90007-3
bibtex

@article{Hufner1984,
    author = {H\"ufner, S. and Osterwalder, J. and Riesterer, T. and Hulliger, F.},
    publisher = "Elsevier BV",
    doi = "10.1016/0038-1098(84)90007-3",
    title = "Photoemission and inverse photoemission spectroscopy of {NiO}",
    url = "http://dx.doi.org/10.1016/0038-1098(84)90007-3",
    journal = "Solid State Communications",
    issn = "0038-1098",
    number = "9",
    month = "December",
    volume = "52",
    source = "Crossref",
    year = "1984",
    pages = "793-796"
}

Close

Hughes1996

James L. P. Hughes, J. E. Sipe
Calculation of second-order optical response in semiconductors
Phys. Rev. B 53, 10751-10763 (1996)
URL: https://doi.org/10.1103/physrevb.53.10751
bibtex

@article{Hughes1996,
    author = "Hughes, James L. P. and Sipe, J. E.",
    doi = "10.1103/physrevb.53.10751",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "April",
    number = "16",
    pages = "10751-10763",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Calculation of second-order optical response in semiconductors",
    url = "https://doi.org/10.1103/physrevb.53.10751",
    volume = "53",
    year = "1996"
}

Close

Hybertsen1985

Mark S. Hybertsen, Steven G. Louie
First-Principles Theory of Quasiparticles: Calculation of Band Gaps in Semiconductors and Insulators
Phys. Rev. Lett. 55, 1418-1421 (1985)
URL: https://doi.org/10.1103/physrevlett.55.1418
bibtex

@article{Hybertsen1985,
    author = "Hybertsen, Mark S. and Louie, Steven G.",
    doi = "10.1103/physrevlett.55.1418",
    issn = "0031-9007",
    journal = "Phys. Rev. Lett.",
    month = "September",
    number = "13",
    pages = "1418-1421",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "First-Principles Theory of Quasiparticles: {Calculation} of Band Gaps in Semiconductors and Insulators",
    url = "https://doi.org/10.1103/physrevlett.55.1418",
    volume = "55",
    year = "1985"
}

Close

Hybertsen1986

Mark S. Hybertsen, Steven G. Louie
Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies
Phys. Rev. B 34, 5390-5413 (1986)
URL: https://doi.org/10.1103/physrevb.34.5390
bibtex

@article{Hybertsen1986,
    author = "Hybertsen, Mark S. and Louie, Steven G.",
    doi = "10.1103/physrevb.34.5390",
    issn = "0163-1829",
    journal = "Phys. Rev. B",
    month = "October",
    number = "8",
    pages = "5390-5413",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Electron correlation in semiconductors and insulators: {Band} gaps and quasiparticle energies",
    url = "https://doi.org/10.1103/physrevb.34.5390",
    volume = "34",
    year = "1986"
}

Close

Hybertsen1989

Mark S. Hybertsen, Michael Schl"uter, Niels E. Christensen
Calculation of Coulomb-interaction parameters for \(La_2\)\(CuO_4\) using a constrained-density-functional approach
Phys. Rev. B 39, 9028–9041 (1989)
URL: https://link.aps.org/doi/10.1103/PhysRevB.39.9028
bibtex

@article{Hybertsen1989,
    author = {Hybertsen, Mark S. and Schl\"uter, Michael and Christensen, Niels E.},
    title = "Calculation of {C}oulomb-interaction parameters for ${{La}}\_{2}$${{CuO}}\_{4}$ using a constrained-density-functional approach",
    journal = "Phys. Rev. B",
    volume = "39",
    issue = "13",
    pages = "9028--9041",
    numpages = "0",
    year = "1989",
    month = "May",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.39.9028",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.39.9028"
}

Close

IUPAC1988

IUPAC
Atomic weights of the elements 1987
Pure Appl. Chem. 60, 841 (1988)
DOI: https://doi.org/10.1351/pac198860060841
bibtex

@article{IUPAC1988,
    author = "IUPAC",
    title = "Atomic weights of the elements 1987",
    journal = "Pure Appl. Chem.",
    volume = "60",
    pages = "841",
    year = "1988",
    doi = "10.1351/pac198860060841"
}

Close

Ichimaru1987

Setsuo Ichimaru, Hiroshi Iyetomi, Shigenori Tanaka
Statistical physics of dense plasmas: Thermodynamics, transport coefficients and dynamic correlations
Physics Reports 149, 91 - 205 (1987)
URL: http://www.sciencedirect.com/science/article/pii/0370157387901256
bibtex

@article{Ichimaru1987,
    author = "Ichimaru, Setsuo and Iyetomi, Hiroshi and Tanaka, Shigenori",
    title = "Statistical physics of dense plasmas: Thermodynamics, transport coefficients and dynamic correlations",
    journal = "Physics Reports",
    volume = "149",
    number = "2",
    pages = "91 - 205",
    year = "1987",
    issn = "0370-1573",
    doi = "https://doi.org/10.1016/0370-1573(87)90125-6",
    url = "http://www.sciencedirect.com/science/article/pii/0370157387901256"
}

Close

Iikura2001

Hisayoshi Iikura, Takao Tsuneda, Takeshi Yanai, Kimihiko Hirao
A long-range correction scheme for generalized-gradient-approximation exchange functionals
J. Chem. Phys. 115, 3540-3544 (2001)
URL: http://dx.doi.org/10.1063/1.1383587
bibtex

@article{Iikura2001,
    author = "Iikura, Hisayoshi and Tsuneda, Takao and Yanai, Takeshi and Hirao, Kimihiko",
    publisher = "AIP Publishing",
    doi = "10.1063/1.1383587",
    title = "A long-range correction scheme for generalized-gradient-approximation exchange functionals",
    url = "http://dx.doi.org/10.1063/1.1383587",
    journal = "J. Chem. Phys.",
    issn = "0021-9606, 1089-7690",
    number = "8",
    month = "August",
    volume = "115",
    source = "Crossref",
    year = "2001",
    pages = "3540-3544"
}

Close

Ismail-Beigi2006

Sohrab Ismail-Beigi
Truncation of periodic image interactions for confined systems
Phys. Rev. B 73, 233103 (2006)
URL: https://link.aps.org/doi/10.1103/PhysRevB.73.233103
bibtex

@article{Ismail-Beigi2006,
    author = "Ismail-Beigi, Sohrab",
    title = "Truncation of periodic image interactions for confined systems",
    journal = "Phys. Rev. B",
    volume = "73",
    issue = "23",
    pages = "233103",
    numpages = "4",
    year = "2006",
    month = "Jun",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.73.233103",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.73.233103"
}

Close

Jain2013

Anubhav Jain, Shyue Ping Ong, Geoffroy Hautier, Wei Chen, William Davidson Richards, Stephen Dacek, Shreyas Cholia, Dan Gunter, David Skinner, Gerbrand Ceder, Kristin a. Persson
The Materials Project: A materials genome approach to accelerating materials innovation
APL Materials 1, 011002 (2013)
URL: http://link.aip.org/link/AMPADS/v1/i1/p011002/s1\&Agg=doi
bibtex

@article{Jain2013,
    author = "Jain, Anubhav and Ong, Shyue Ping and Hautier, Geoffroy and Chen, Wei and Richards, William Davidson and Dacek, Stephen and Cholia, Shreyas and Gunter, Dan and Skinner, David and Ceder, Gerbrand and Persson, Kristin a.",
    doi = "10.1063/1.4812323",
    issn = "2166532X",
    journal = "APL Materials",
    number = "1",
    pages = "011002",
    title = "{The Materials Project: A materials genome approach to accelerating materials innovation}",
    url = "http://link.aip.org/link/AMPADS/v1/i1/p011002/s1\\&Agg=doi",
    volume = "1",
    year = "2013"
}

Close

Jain2015

Anubhav Jain, Shyue Ping Ong, Wei Chen, Bharat Medasani, Xiaohui Qu, Michael Kocher, Miriam Brafman, Guido Petretto, Gian-Marco Rignanese, Geoffroy Hautier, Daniel Gunter, Kristin A. Persson
FireWorks: A dynamic workflow system designed for high-throughput applications
Concurrency Computat.: Pract. Exper. 27, 5037-5059 (2015)
URL: http://dx.doi.org/10.1002/cpe.3505
bibtex

@article{Jain2015,
    author = "Jain, Anubhav and Ong, Shyue Ping and Chen, Wei and Medasani, Bharat and Qu, Xiaohui and Kocher, Michael and Brafman, Miriam and Petretto, Guido and Rignanese, Gian-Marco and Hautier, Geoffroy and Gunter, Daniel and Persson, Kristin A.",
    doi = "10.1002/cpe.3505",
    number = "17",
    pages = "5037-5059",
    source = "Crossref",
    url = "http://dx.doi.org/10.1002/cpe.3505",
    volume = "27",
    journal = "Concurrency Computat.: Pract. Exper.",
    publisher = "Wiley-Blackwell",
    title = "{FireWorks:} {A} dynamic workflow system designed for high-throughput applications",
    issn = "1532-0626",
    year = "2015",
    month = "May"
}

Close

Jia2017

Yongchao Jia, Samuel Poncé, Anna Miglio, Masayoshi Mikami, Xavier Gonze
Assessment of First-Principles and Semiempirical Methodologies for Absorption and Emission Energies of Ce3+ -Doped Luminescent Materials
Adv. Opt. Mater. 5, 1600997 (2017)
URL: https://doi.org/10.1002/adom.201600997
bibtex

@article{Jia2017,
    author = "Jia, Yongchao and Poncé, Samuel and Miglio, Anna and Mikami, Masayoshi and Gonze, Xavier",
    doi = "10.1002/adom.201600997",
    issn = "2195-1071",
    journal = "Adv. Opt. Mater.",
    month = "March",
    number = "7",
    pages = "1600997",
    publisher = "Wiley",
    source = "Crossref",
    title = "Assessment of First-Principles and Semiempirical Methodologies for Absorption and Emission Energies of Ce3+ -Doped Luminescent Materials",
    url = "https://doi.org/10.1002/adom.201600997",
    volume = "5",
    year = "2017"
}

Close

Jia2019

Yongchao Jia, Samuel Ponc{'e}, Anna Miglio, Masayoshi Mikami, Xavier Gonze
Beyond the one-dimensional configuration coordinate model of photoluminescence
Phys. Rev. B 100, 155109 (2019)
DOI: https://doi.org/10.1103/PhysRevB.100.155109
bibtex

@article{Jia2019,
    author = "Jia, Yongchao and Ponc{\'e}, Samuel and Miglio, Anna and Mikami, Masayoshi and Gonze, Xavier",
    journal = "Phys. Rev. B",
    pages = "155109",
    title = "Beyond the one-dimensional configuration coordinate model of photoluminescence",
    volume = "100",
    year = "2019",
    doi = "10.1103/PhysRevB.100.155109"
}

Close

Jollet2009

F. Jollet, G. Jomard, B. Amadon, J. P. Crocombette, D. Torumba
Hybrid functional for correlated electrons in the projector augmented-wave formalism: Study of multiple minima for actinide oxides
Phys. Rev. B 80, 235109 (2009)
URL: https://doi.org/10.1103/physrevb.80.235109
bibtex

@article{Jollet2009,
    author = "Jollet, F. and Jomard, G. and Amadon, B. and Crocombette, J. P. and Torumba, D.",
    doi = "10.1103/physrevb.80.235109",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "December",
    number = "23",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Hybrid functional for correlated electrons in the projector augmented-wave formalism: {Study} of multiple minima for actinide oxides",
    url = "https://doi.org/10.1103/physrevb.80.235109",
    volume = "80",
    year = "2009",
    pages = "235109"
}

Close

Jollet2014

François Jollet, Marc Torrent, Natalie Holzwarth
Generation of Projector Augmented-Wave atomic data: A 71 element validated table in the XML format
Comput. Phys. Commun. 185, 1246-1254 (2014)
URL: https://doi.org/10.1016/j.cpc.2013.12.023
bibtex

@article{Jollet2014,
    author = "Jollet, François and Torrent, Marc and Holzwarth, Natalie",
    doi = "10.1016/j.cpc.2013.12.023",
    issn = "0010-4655",
    journal = "Comput. Phys. Commun.",
    month = "April",
    number = "4",
    pages = "1246-1254",
    publisher = "Elsevier BV",
    source = "Crossref",
    title = "Generation of Projector Augmented-Wave atomic data: {A} 71 element validated table in the {XML} format",
    url = "https://doi.org/10.1016/j.cpc.2013.12.023",
    volume = "185",
    year = "2014"
}

Close

Jomard2008

Gérald Jomard, Bernard Amadon, François Bottin, Marc Torrent
Structural, thermodynamic, and electronic properties of plutonium oxides from first principles
Phys. Rev. B 78, 075125 (2008)
URL: https://link.aps.org/doi/10.1103/PhysRevB.78.075125
bibtex

@article{Jomard2008,
    author = "Jomard, Gérald and Amadon, Bernard and Bottin, François and Torrent, Marc",
    title = "Structural, thermodynamic, and electronic properties of plutonium oxides from first principles",
    journal = "Phys. Rev. B",
    volume = "78",
    issue = "7",
    pages = "075125",
    numpages = "11",
    year = "2008",
    month = "Aug",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.78.075125",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.78.075125"
}

Close

Kaduk2012

Benjamin Kaduk, Tim Kowalczyk, Troy Van Voorhis
Constrained Density Functional Theory
Chem. Rev. 112, 321 (2012)
DOI: https://doi.org/10.1021/cr200148b
bibtex

@article{Kaduk2012,
    Author = "Kaduk, Benjamin and Kowalczyk, Tim and Voorhis, Troy Van",
    Journal = "Chem. Rev.",
    Pages = "321",
    Title = "{Constrained Density Functional Theory}",
    Volume = "112",
    Year = "2012",
    doi = "10.1021/cr200148b"
}

Close

Kaltak2014

Merzuk Kaltak, Ji\ifmmode \check{r}\else \v{r}\fi{}'{\i} Klime\ifmmode \check{s}\else \v{s}\fi{}, Georg Kresse
Cubic scaling algorithm for the random phase approximation: Self-interstitials and vacancies in Si
Phys. Rev. B 90, 054115 (2014)
URL: https://link.aps.org/doi/10.1103/PhysRevB.90.054115
bibtex

@article{Kaltak2014,
    author = "Kaltak, Merzuk and Klime\ifmmode \check{s}\else \v{s}\fi{}, Ji\ifmmode \check{r}\else \v{r}\fi{}\'{\i} and Kresse, Georg",
    title = "Cubic scaling algorithm for the random phase approximation: Self-interstitials and vacancies in Si",
    journal = "Phys. Rev. B",
    volume = "90",
    issue = "5",
    pages = "054115",
    numpages = "11",
    year = "2014",
    month = "Aug",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.90.054115",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.90.054115"
}

Close

Kapil2019

Venkat Kapil, Mariana Rossi, Ondrej Marsalek, Riccardo Petraglia, Yair Litman, Thomas Spura, Bingqing Cheng, Alice Cuzzocrea, Robert H. {Mei\ss{}ner}, David M. Wilkins, Benjamin A. Helfrecht, {Przemys\l{}aw} Juda, Sébastien P. Bienvenue, Wei Fang, Jan Kessler, Igor Poltavsky, Steven Vandenbrande, Jelle Wieme, Clemence Corminboeuf, Thomas D. {K"{u}hne}, David E. Manolopoulos, Thomas E. Markland, Jeremy O. Richardson, Alexandre Tkatchenko, Gareth A. Tribello, Veronique {Van Speybroeck}, Michele Ceriotti
i-PI 2.0: A universal force engine for advanced molecular simulations
Comput. Phys. Commun. 236, 214 - 223 (2019)
URL: http://www.sciencedirect.com/science/article/pii/S0010465518303436
bibtex

@article{Kapil2019,
    author = {Kapil, Venkat and Rossi, Mariana and Marsalek, Ondrej and Petraglia, Riccardo and Litman, Yair and Spura, Thomas and Cheng, Bingqing and Cuzzocrea, Alice and {Mei\ss{}ner}, Robert H. and Wilkins, David M. and Helfrecht, Benjamin A. and Juda, {Przemys\l{}aw} and Bienvenue, Sébastien P. and Fang, Wei and Kessler, Jan and Poltavsky, Igor and Vandenbrande, Steven and Wieme, Jelle and Corminboeuf, Clemence and {K\"{u}hne}, Thomas D. and Manolopoulos, David E. and Markland, Thomas E. and Richardson, Jeremy O. and Tkatchenko, Alexandre and Tribello, Gareth A. and {Van Speybroeck}, Veronique and Ceriotti, Michele},
    title = "i-PI 2.0: A universal force engine for advanced molecular simulations",
    journal = "Comput. Phys. Commun.",
    volume = "236",
    pages = "214 - 223",
    year = "2019",
    issn = "0010-4655",
    doi = "https://doi.org/10.1016/j.cpc.2018.09.020",
    url = "http://www.sciencedirect.com/science/article/pii/S0010465518303436",
    keywords = "Accelerated sampling, Geometry optimizers, Path integral, Molecular dynamics,"
}

Close

Karasiev2014

Valentin V. Karasiev, Travis Sjostrom, James Dufty, S. B. Trickey
Accurate Homogeneous Electron Gas Exchange-Correlation Free Energy for Local Spin-Density Calculations
Phys. Rev. Lett. 112, 076403 (2014)
URL: http://link.aps.org/doi/10.1103/PhysRevLett.112.076403
bibtex

@article{Karasiev2014,
    author = "Karasiev, Valentin V. and Sjostrom, Travis and Dufty, James and Trickey, S. B.",
    title = "Accurate Homogeneous Electron Gas Exchange-Correlation Free Energy for Local Spin-Density Calculations",
    journal = "Phys. Rev. Lett.",
    volume = "112",
    issue = "7",
    pages = "076403",
    year = "2014",
    month = "Feb",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevLett.112.076403",
    url = "http://link.aps.org/doi/10.1103/PhysRevLett.112.076403"
}

Close

Karasiev2016

Valentin V. Karasiev, L'azaro Calder'{\i}n, S. B. Trickey
Importance of finite-temperature exchange correlation for warm dense matter calculations
Phys. Rev. E 93, 063207 (2016)
URL: https://link.aps.org/doi/10.1103/PhysRevE.93.063207
bibtex

@article{Karasiev2016,
    author = "Karasiev, Valentin V. and Calder\'{\i}n, L\'azaro and Trickey, S. B.",
    title = "Importance of finite-temperature exchange correlation for warm dense matter calculations",
    journal = "Phys. Rev. E",
    volume = "93",
    issue = "6",
    pages = "063207",
    numpages = "12",
    year = "2016",
    month = "Jun",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevE.93.063207",
    url = "https://link.aps.org/doi/10.1103/PhysRevE.93.063207"
}

Close

Karasiev2018

Valentin V. Karasiev, James W. Dufty, S. B. Trickey
Nonempirical Semilocal Free-Energy Density Functional for Matter under Extreme Conditions
Phys. Rev. Lett. 120, 076401 (2018)
URL: https://link.aps.org/doi/10.1103/PhysRevLett.120.076401
bibtex

@article{Karasiev2018,
    author = "Karasiev, Valentin V. and Dufty, James W. and Trickey, S. B.",
    title = "Nonempirical Semilocal Free-Energy Density Functional for Matter under Extreme Conditions",
    journal = "Phys. Rev. Lett.",
    volume = "120",
    issue = "7",
    pages = "076401",
    numpages = "7",
    year = "2018",
    month = "Feb",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevLett.120.076401",
    url = "https://link.aps.org/doi/10.1103/PhysRevLett.120.076401"
}

Close

Karasiev2022

Valentin V. Karasiev, D. I. Mihaylov, S. X. Hu
Meta-GGA exchange-correlation free energy density functional to increase the accuracy of warm dense matter simulations
Phys. Rev. B 105, L081109 (2022)
URL: https://link.aps.org/doi/10.1103/PhysRevB.105.L081109
bibtex

@article{Karasiev2022,
    author = "Karasiev, Valentin V. and Mihaylov, D. I. and Hu, S. X.",
    title = "{Meta-GGA} exchange-correlation free energy density functional to increase the accuracy of warm dense matter simulations",
    journal = "Phys. Rev. B",
    volume = "105",
    issue = "8",
    pages = "L081109",
    numpages = "7",
    year = "2022",
    month = "Feb",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.105.L081109",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.105.L081109"
}

Close

Katsnelson2000

M. I. Katsnelson, A. I. Lichtenstein
First-principles calculations of magnetic interactions in correlated systems
Phys. Rev. B 61, 8906–8912 (2000)
URL: https://link.aps.org/doi/10.1103/PhysRevB.61.8906
bibtex

@article{Katsnelson2000,
    author = "Katsnelson, M. I. and Lichtenstein, A. I.",
    title = "First-principles calculations of magnetic interactions in correlated systems",
    journal = "Phys. Rev. B",
    volume = "61",
    issue = "13",
    pages = "8906--8912",
    numpages = "0",
    year = "2000",
    month = "Apr",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.61.8906",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.61.8906"
}

Close

Kawamura2014

Mitsuaki Kawamura, Yoshihiro Gohda, Shinji Tsuneyuki
Improved tetrahedron method for the Brillouin-zone integration applicable to response functions
Phys. Rev. B 89, 094515 (2014)
URL: https://link.aps.org/doi/10.1103/PhysRevB.89.094515
bibtex

@article{Kawamura2014,
    author = "Kawamura, Mitsuaki and Gohda, Yoshihiro and Tsuneyuki, Shinji",
    title = "Improved tetrahedron method for the Brillouin-zone integration applicable to response functions",
    journal = "Phys. Rev. B",
    volume = "89",
    issue = "9",
    pages = "094515",
    numpages = "8",
    year = "2014",
    month = "Mar",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.89.094515",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.89.094515"
}

Close

Kawasuso2005

A. Kawasuso, M. Yoshikawa, H. Itoh, T. Chiba, T. Higuchi, K. Betsuyaku, F. Redmann, R. Krause-Rehberg
Electron-positron momentum distributions associated with isolated silicon vacancies in3C−SiC
Phys. Rev. B 72, 045204 (2005)
URL: https://doi.org/10.1103/physrevb.72.045204
bibtex

@article{Kawasuso2005,
    author = "Kawasuso, A. and Yoshikawa, M. and Itoh, H. and Chiba, T. and Higuchi, T. and Betsuyaku, K. and Redmann, F. and Krause-Rehberg, R.",
    doi = "10.1103/physrevb.72.045204",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "July",
    number = "4",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Electron-positron momentum distributions associated with isolated silicon vacancies {in3C−SiC}",
    url = "https://doi.org/10.1103/physrevb.72.045204",
    volume = "72",
    year = "2005",
    pages = "045204"
}

Close

Kaye2022

Jason Kaye, Kun Chen, Olivier Parcollet
Discrete Lehmann representation of imaginary time Green’s functions
Phys. Rev. B 105, 235115 (2022)
URL: https://link.aps.org/doi/10.1103/PhysRevB.105.235115
bibtex

@article{Kaye2022,
    author = "Kaye, Jason and Chen, Kun and Parcollet, Olivier",
    title = "Discrete Lehmann representation of imaginary time Green's functions",
    journal = "Phys. Rev. B",
    volume = "105",
    issue = "23",
    pages = "235115",
    numpages = "18",
    year = "2022",
    month = "Jun",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.105.235115",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.105.235115"
}

Close

Keal2003

Thomas W. Keal, David J. Tozer
The exchange-correlation potential in Kohn–Sham nuclear magnetic resonance shielding calculations
J. Chem. Phys. 119, 3015-3024 (2003)
URL: http://dx.doi.org/10.1063/1.1590634
bibtex

@article{Keal2003,
    author = "Keal, Thomas W. and Tozer, David J.",
    publisher = "AIP Publishing",
    doi = "10.1063/1.1590634",
    title = "The exchange-correlation potential in {Kohn--Sham} nuclear magnetic resonance shielding calculations",
    url = "http://dx.doi.org/10.1063/1.1590634",
    journal = "J. Chem. Phys.",
    issn = "0021-9606, 1089-7690",
    number = "6",
    month = "August",
    volume = "119",
    source = "Crossref",
    year = "2003",
    pages = "3015-3024"
}

Close

Keal2005

Thomas W. Keal, David J. Tozer
Semiempirical hybrid functional with improved performance in an extensive chemical assessment
J. Chem. Phys. 123, 121103 (2005)
URL: http://dx.doi.org/10.1063/1.2061227
bibtex

@article{Keal2005,
    author = "Keal, Thomas W. and Tozer, David J.",
    publisher = "AIP Publishing",
    doi = "10.1063/1.2061227",
    title = "Semiempirical hybrid functional with improved performance in an extensive chemical assessment",
    url = "http://dx.doi.org/10.1063/1.2061227",
    journal = "J. Chem. Phys.",
    issn = "0021-9606, 1089-7690",
    number = "12",
    month = "September",
    volume = "123",
    source = "Crossref",
    year = "2005",
    pages = "121103"
}

Close

KingSmith1991

R. D. King-Smith, M. C. Payne, J. S. Lin
Real-space implementation of nonlocal pseudopotentials for first-principles total-energy calculations
Phys. Rev. B 44, 13063-13066 (1991)
URL: http://dx.doi.org/10.1103/physrevb.44.13063
bibtex

@article{KingSmith1991,
    author = "King-Smith, R. D. and Payne, M. C. and Lin, J. S.",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.44.13063",
    title = "Real-space implementation of nonlocal pseudopotentials for first-principles total-energy calculations",
    url = "http://dx.doi.org/10.1103/physrevb.44.13063",
    journal = "Phys. Rev. B",
    issn = "0163-1829, 1095-3795",
    number = "23",
    month = "December",
    volume = "44",
    source = "Crossref",
    year = "1991",
    pages = "13063-13066"
}

Close

Kingsmith1993

R. D. King-Smith, David Vanderbilt
Theory of polarization of crystalline solids
Phys. Rev. B 47, 1651-1654 (1993)
URL: https://doi.org/10.1103/physrevb.47.1651
bibtex

@article{Kingsmith1993,
    author = "King-Smith, R. D. and Vanderbilt, David",
    doi = "10.1103/physrevb.47.1651",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "January",
    number = "3",
    pages = "1651-1654",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Theory of polarization of crystalline solids",
    url = "https://doi.org/10.1103/physrevb.47.1651",
    volume = "47",
    year = "1993"
}

Close

Kleinman1982

Leonard Kleinman, D. M. Bylander
Efficacious Form for Model Pseudopotentials
Phys. Rev. Lett. 48, 1425-1428 (1982)
URL: http://dx.doi.org/10.1103/physrevlett.48.1425
bibtex

@article{Kleinman1982,
    author = "Kleinman, Leonard and Bylander, D. M.",
    doi = "10.1103/physrevlett.48.1425",
    number = "20",
    pages = "1425-1428",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevlett.48.1425",
    volume = "48",
    journal = "Phys. Rev. Lett.",
    publisher = "American Physical Society (APS)",
    title = "Efficacious Form for Model Pseudopotentials",
    issn = "0031-9007",
    year = "1982",
    month = "May"
}

Close

Klimes2011

Jiří Klimeš, David R. Bowler, Angelos Michaelides
Van der Waals density functionals applied to solids
Phys. Rev. B 83, 195131 (2011)
URL: http://dx.doi.org/10.1103/physrevb.83.195131
bibtex

@article{Klimes2011,
    author = "Klimeš, Jiří and Bowler, David R. and Michaelides, Angelos",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.83.195131",
    title = "Van der {Waals} density functionals applied to solids",
    url = "http://dx.doi.org/10.1103/physrevb.83.195131",
    journal = "Phys. Rev. B",
    issn = "1098-0121, 1550-235X",
    number = "19",
    pages = "195131",
    numpages = "13",
    month = "May",
    volume = "83",
    source = "Crossref",
    year = "2011"
}

Close

Knyazev2001

Andrew V. Knyazev
Toward the Optimal Preconditioned Eigensolver: Locally Optimal Block Preconditioned Conjugate Gradient Method
SIAM J. Sci. Comput. 23, 517-541 (2001)
URL: http://dx.doi.org/10.1137/s1064827500366124
bibtex

@article{Knyazev2001,
    author = "Knyazev, Andrew V.",
    doi = "10.1137/s1064827500366124",
    number = "2",
    pages = "517-541",
    source = "Crossref",
    url = "http://dx.doi.org/10.1137/s1064827500366124",
    volume = "23",
    journal = "SIAM J. Sci. Comput.",
    publisher = "Society for Industrial \\& Applied Mathematics (SIAM)",
    title = "Toward the Optimal Preconditioned Eigensolver: {Locally} Optimal Block Preconditioned Conjugate Gradient Method",
    issn = "1064-8275, 1095-7197",
    year = "2001",
    month = "January"
}

Close

Knyazev2007

A. V. Knyazev, M. E. Argentati, I. Lashuk, E. E. Ovtchinnikov
Block Locally Optimal Preconditioned Eigenvalue Xolvers (BLOPEX) in Hypre and PETSc
SIAM J. Sci. Comput. 29, 2224-2239 (2007)
URL: http://dx.doi.org/10.1137/060661624
bibtex

@article{Knyazev2007,
    author = "Knyazev, A. V. and Argentati, M. E. and Lashuk, I. and Ovtchinnikov, E. E.",
    doi = "10.1137/060661624",
    number = "5",
    pages = "2224-2239",
    source = "Crossref",
    url = "http://dx.doi.org/10.1137/060661624",
    volume = "29",
    journal = "SIAM J. Sci. Comput.",
    publisher = "Society for Industrial \\& Applied Mathematics (SIAM)",
    title = "Block Locally Optimal Preconditioned Eigenvalue Xolvers {(BLOPEX)} in Hypre and {PETSc}",
    issn = "1064-8275, 1095-7197",
    year = "2007",
    month = "January"
}

Close

Koelling1986

D.D Koelling, J.H Wood
On the interpolation of eigenvalues and a resultant integration scheme
Journal of Computational Physics 67, 253-262 (1986)
URL: http://dx.doi.org/10.1016/0021-9991(86)90261-5
bibtex

@article{Koelling1986,
    author = "Koelling, D.D and Wood, J.H",
    doi = "10.1016/0021-9991(86)90261-5",
    number = "2",
    pages = "253-262",
    source = "Crossref",
    url = "http://dx.doi.org/10.1016/0021-9991(86)90261-5",
    volume = "67",
    journal = "Journal of Computational Physics",
    publisher = "Elsevier BV",
    title = "On the interpolation of eigenvalues and a resultant integration scheme",
    issn = "0021-9991",
    year = "1986",
    month = "December"
}

Close

Kohanoff2006

Jorge Kohanoff
Electronic Structure Calculations for Solids and Molecules
Cambridge University Press (2006)isbn: 9780511755613
URL: https://doi.org/10.1017/CBO9780511755613
bibtex

@book{Kohanoff2006,
    author = "Kohanoff, Jorge",
    title = "Electronic Structure Calculations for Solids and Molecules",
    isbn = "9780511755613",
    url = "https://doi.org/10.1017/CBO9780511755613",
    year = "2006",
    publisher = "Cambridge University Press",
    doi = "10.1017/CBO9780511755613",
    subtitle = "Theory and Computational Methods"
}

Close

Kohn1959

W. Kohn
Image of the Fermi Surface in the Vibration Spectrum of a Metal
Phys._Rev.Lett. 2, 393–394 (1959)
URL: https://link.aps.org/doi/10.1103/PhysRevLett.2.393
bibtex

@article{Kohn1959,
    author = "Kohn, W.",
    title = "Image of the Fermi Surface in the Vibration Spectrum of a Metal",
    journal = "Phys.\textasciitilde Rev.\textasciitilde Lett.",
    volume = "2",
    issue = "9",
    pages = "393--394",
    numpages = "0",
    year = "1959",
    month = "May",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevLett.2.393",
    url = "https://link.aps.org/doi/10.1103/PhysRevLett.2.393"
}

Close

Kohn1965

W. Kohn, L. J. Sham
Self-Consistent Equations Including Exchange and Correlation Effects
Phys. Rev. 140, A1133-A1138 (1965)
URL: https://doi.org/10.1103/physrev.140.a1133
bibtex

@article{Kohn1965,
    author = "Kohn, W. and Sham, L. J.",
    doi = "10.1103/physrev.140.a1133",
    issn = "0031-899X",
    journal = "Phys. Rev.",
    month = "November",
    number = "4A",
    pages = "A1133-A1138",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Self-Consistent Equations Including Exchange and Correlation Effects",
    url = "https://doi.org/10.1103/physrev.140.a1133",
    volume = "140",
    year = "1965"
}

Close

Kolos1960

W. Kolos, C. C. J. Roothaan
Accurate Electronic Wave Functions for the H\(_2\) Molecule
Rev. Mod. Phys. 32, 219–232 (1960)
URL: https://link.aps.org/doi/10.1103/RevModPhys.32.219
bibtex

@article{Kolos1960,
    author = "Kolos, W. and Roothaan, C. C. J.",
    title = "Accurate Electronic Wave Functions for the H$\_2$ Molecule",
    journal = "Rev. Mod. Phys.",
    volume = "32",
    issue = "2",
    pages = "219--232",
    numpages = "0",
    year = "1960",
    month = "Apr",
    publisher = "American Physical Society",
    doi = "10.1103/RevModPhys.32.219",
    url = "https://link.aps.org/doi/10.1103/RevModPhys.32.219"
}

Close

Komeiji2007

Y. Komeiji
Implementation of the blue moon ensemble method
Chem-bio informations Journal 7, 12-23 (2007)
URL: http://doi.org/10.1273/cbij.7.12
bibtex

@article{Komeiji2007,
    author = "Komeiji, Y.",
    title = "Implementation of the blue moon ensemble method",
    journal = "Chem-bio informations Journal",
    year = "2007",
    pages = "12-23",
    volume = "7",
    url = "http://doi.org/10.1273/cbij.7.12"
}

Close

Korotin2015

Dm. M. Korotin, V. V. Mazurenko, V. I. Anisimov, S. V. Streltsov
Calculation of exchange constants of the Heisenberg model in plane-wave-based methods using the Green’s function approach
Phys. Rev. B 91, 224405 (2015)
URL: https://link.aps.org/doi/10.1103/PhysRevB.91.224405
bibtex

@article{Korotin2015,
    author = "Korotin, Dm. M. and Mazurenko, V. V. and Anisimov, V. I. and Streltsov, S. V.",
    title = "Calculation of exchange constants of the Heisenberg model in plane-wave-based methods using the Green's function approach",
    journal = "Phys. Rev. B",
    volume = "91",
    issue = "22",
    pages = "224405",
    numpages = "7",
    year = "2015",
    month = "Jun",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.91.224405",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.91.224405"
}

Close

Kotliar2006

G. Kotliar, S. Y. Savrasov, K. Haule, V. S. Oudovenko, O. Parcollet, C. A. Marianetti
Electronic structure calculations with dynamical mean-field theory
Rev. Mod. Phys. 78, 865-951 (2006)
URL: https://doi.org/10.1103/revmodphys.78.865
bibtex

@article{Kotliar2006,
    author = "Kotliar, G. and Savrasov, S. Y. and Haule, K. and Oudovenko, V. S. and Parcollet, O. and Marianetti, C. A.",
    doi = "10.1103/revmodphys.78.865",
    issn = "0034-6861, 1539-0756",
    journal = "Rev. Mod. Phys.",
    month = "August",
    number = "3",
    pages = "865-951",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Electronic structure calculations with dynamical mean-field theory",
    url = "https://doi.org/10.1103/revmodphys.78.865",
    volume = "78",
    year = "2006"
}

Close

Kotykhov2023a

Alexey S. Kotykhov, Konstantin Gubaev, Max Hodapp, Christian Tantardini, Alexander V. Shapeev, Ivan S. Novikov
Constrained DFT‑based magnetic machine‑learning potentials for magnetic alloys: a case study of Fe–Al
Scientific reports 13, 19728 (2023)
URL: https://www.nature.com/articles/s41598-023-46951-x
bibtex

@article{Kotykhov2023a,
    author = "Kotykhov, Alexey S. and Gubaev, Konstantin and Hodapp, Max and Tantardini, Christian and Shapeev, Alexander V. and Novikov, Ivan S.",
    journal = "Scientific reports",
    url = "https://www.nature.com/articles/s41598-023-46951-x",
    doi = "10.1038/s41598-023-46951-x",
    pages = "19728",
    title = "Constrained {DFT}‑based magnetic machine‑learning potentials for magnetic alloys: a case study of {Fe--Al}",
    volume = "13",
    year = "2023"
}

Close

Kotykhov2024

Alexey S. Kotykhov, Konstantin Gubaev, Vadim Sotskov, Christian Tantardini, Max Hodapp, Alexander V. Shapeev, Ivan S. Novikov
Fitting to magnetic forces improves the reliability of magnetic Moment Tensor Potentials
Comput. Mater. Sci. 245, 113331 (2024)
URL: https://www.sciencedirect.com/science/article/pii/S0927025624005524
bibtex

@article{Kotykhov2024,
    author = "Kotykhov, Alexey S. and Gubaev, Konstantin and Sotskov, Vadim and Tantardini, Christian and Hodapp, Max and Shapeev, Alexander V. and Novikov, Ivan S.",
    journal = "Comput. Mater. Sci.",
    url = "https://www.sciencedirect.com/science/article/pii/S0927025624005524",
    doi = "10.1016/j.commatsci.2024.113331",
    pages = "113331",
    title = "Fitting to magnetic forces improves the reliability of magnetic Moment Tensor Potentials",
    volume = "245",
    year = "2024"
}

Close

Kotykhov2025

Alexey S. Kotykhov, Max Hodapp, Christian Tantardini, Konstantin Kravtsov, Ivan Kruglov, Alexander V. Shapeev, Ivan S. Novikov
Actively trained magnetic moment tensor potentials for mechanical, dynamical, and thermal properties of paramagnetic \ceCrN
Phys. Rev. B 111, 094438 (2025)
URL: https://link.aps.org/doi/10.1103/PhysRevB.111.094438
bibtex

@article{Kotykhov2025,
    author = "Kotykhov, Alexey S. and Hodapp, Max and Tantardini, Christian and Kravtsov, Konstantin and Kruglov, Ivan and Shapeev, Alexander V. and Novikov, Ivan S.",
    journal = "Phys. Rev. B",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.111.094438",
    doi = "10.1103/PhysRevB.111.094438",
    pages = "094438",
    title = "Actively trained magnetic moment tensor potentials for mechanical, dynamical, and thermal properties of paramagnetic \ce{CrN}",
    volume = "111",
    year = "2025"
}

Close

Krack2005

M. Krack
Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals
Theor Chem Acc 114, 145-152 (2005)
URL: http://dx.doi.org/10.1007/s00214-005-0655-y
bibtex

@article{Krack2005,
    author = "Krack, M.",
    publisher = "Springer Nature",
    doi = "10.1007/s00214-005-0655-y",
    title = "Pseudopotentials for H to {Kr} optimized for gradient-corrected exchange-correlation functionals",
    url = "http://dx.doi.org/10.1007/s00214-005-0655-y",
    journal = "Theor Chem Acc",
    issn = "1432-881X, 1432-2234",
    number = "1-3",
    month = "May",
    volume = "114",
    source = "Crossref",
    year = "2005",
    pages = "145-152"
}

Close

Kresse1996

G. Kresse, J. Furthm"{u}ller
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
Phys. Rev. B 54, 11169-11186 (1996)
URL: http://dx.doi.org/10.1103/physrevb.54.11169
bibtex

@article{Kresse1996,
    author = {Kresse, G. and Furthm\"{u}ller, J.},
    doi = "10.1103/physrevb.54.11169",
    number = "16",
    pages = "11169-11186",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevb.54.11169",
    volume = "54",
    journal = "Phys. Rev. B",
    publisher = "American Physical Society (APS)",
    title = "Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set",
    issn = "0163-1829, 1095-3795",
    year = "1996",
    month = "October"
}

Close

Kresse1999

G. Kresse, D. Joubert
From ultrasoft pseudopotentials to the projector augmented-wave method
Phys. Rev. B 59, 1758-1775 (1999)
URL: https://doi.org/10.1103/physrevb.59.1758
bibtex

@article{Kresse1999,
    author = "Kresse, G. and Joubert, D.",
    doi = "10.1103/physrevb.59.1758",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "January",
    number = "3",
    pages = "1758-1775",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "From ultrasoft pseudopotentials to the projector augmented-wave method",
    url = "https://doi.org/10.1103/physrevb.59.1758",
    volume = "59",
    year = "1999"
}

Close

Krukau2006

Aliaksandr V. Krukau, Oleg A. Vydrov, Artur F. Izmaylov, Gustavo E. Scuseria
Influence of the exchange screening parameter on the performance of screened hybrid functionals
J. Chem. Phys. 125, 224106 (2006)
URL: http://dx.doi.org/10.1063/1.2404663
bibtex

@article{Krukau2006,
    author = "Krukau, Aliaksandr V. and Vydrov, Oleg A. and Izmaylov, Artur F. and Scuseria, Gustavo E.",
    publisher = "AIP Publishing",
    doi = "10.1063/1.2404663",
    title = "Influence of the exchange screening parameter on the performance of screened hybrid functionals",
    url = "http://dx.doi.org/10.1063/1.2404663",
    journal = "J. Chem. Phys.",
    issn = "0021-9606, 1089-7690",
    number = "22",
    month = "December",
    volume = "125",
    source = "Crossref",
    year = "2006",
    pages = "224106"
}

Close

Kubo1957

Ryogo Kubo
Statistical-Mechanical Theory of Irreversible Processes. I. General Theory and Simple Applications to Magnetic and Conduction Problems
J. Phys. Soc. Jpn. 12, 570–586 (1957)
URL: https://journals.jps.jp/doi/10.1143/JPSJ.12.570
bibtex

@article{Kubo1957,
    author = "Kubo, Ryogo",
    title = "Statistical-{{Mechanical Theory}} of {{Irreversible Processes}}. {{I}}. {{General Theory}} and {{Simple Applications}} to {{Magnetic}} and {{Conduction Problems}}",
    year = "1957",
    journal = "J. Phys. Soc. Jpn.",
    shortjournal = "J. Phys. Soc. Jpn.",
    volume = "12",
    number = "6",
    pages = "570--586",
    publisher = "The Physical Society of Japan",
    issn = "0031-9015",
    doi = "10.1143/JPSJ.12.570",
    url = "https://journals.jps.jp/doi/10.1143/JPSJ.12.570"
}

Close

Lacks1993

Daniel J. Lacks, Roy G. Gordon
Pair interactions of rare-gas atoms as a test of exchange-energy-density functionals in regions of large density gradients
Phys. Rev. A 47, 4681-4690 (1993)
URL: http://dx.doi.org/10.1103/physreva.47.4681
bibtex

@article{Lacks1993,
    author = "Lacks, Daniel J. and Gordon, Roy G.",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physreva.47.4681",
    title = "Pair interactions of rare-gas atoms as a test of exchange-energy-density functionals in regions of large density gradients",
    url = "http://dx.doi.org/10.1103/physreva.47.4681",
    journal = "Phys. Rev. A",
    issn = "1050-2947, 1094-1622",
    number = "6",
    month = "June",
    volume = "47",
    source = "Crossref",
    year = "1993",
    pages = "4681-4690"
}

Close

Laflamme2015

Jonathan Laflamme Janssen, Bruno Rousseau, Michel Côté
Efficient dielectric matrix calculations using the Lanczos algorithm for fast many-body \(G_0W_0\) implementations
Phys. Rev. B 91, 125120 (2015)
URL: https://doi.org/10.1103/physrevb.91.125120
bibtex

@article{Laflamme2015,
    author = "Laflamme Janssen, Jonathan and Rousseau, Bruno and Côté, Michel",
    doi = "10.1103/physrevb.91.125120",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "March",
    number = "12",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Efficient dielectric matrix calculations using the {Lanczos} algorithm for fast many-body ${G}\_{0}{W}\_{0}$ implementations",
    url = "https://doi.org/10.1103/physrevb.91.125120",
    volume = "91",
    year = "2015",
    pages = "125120"
}

Close

Laflamme2016

J. Laflamme Janssen, Y. Gillet, S. Poncé, A. Martin, M. Torrent, X. Gonze
Precise effective masses from density functional perturbation theory
Phys. Rev. B 93, 205147 (2016)
URL: https://doi.org/10.1103/physrevb.93.205147
bibtex

@article{Laflamme2016,
    author = "Laflamme Janssen, J. and Gillet, Y. and Poncé, S. and Martin, A. and Torrent, M. and Gonze, X.",
    doi = "10.1103/physrevb.93.205147",
    issn = "2469-9950, 2469-9969",
    journal = "Phys. Rev. B",
    month = "May",
    number = "20",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Precise effective masses from density functional perturbation theory",
    url = "https://doi.org/10.1103/physrevb.93.205147",
    volume = "93",
    year = "2016",
    pages = "205147"
}

Close

Lam1986

Pui K. Lam, Michel M. Dacorogna, Marvin L. Cohen
Self-consistent calculation of electron-phonon couplings
Phys. Rev. B 34, 5065–5069 (1986)
URL: https://link.aps.org/doi/10.1103/PhysRevB.34.5065
bibtex

@article{Lam1986,
    author = "Lam, Pui K. and Dacorogna, Michel M. and Cohen, Marvin L.",
    title = "Self-consistent calculation of electron-phonon couplings",
    journal = "Phys. Rev. B",
    volume = "34",
    issue = "8",
    pages = "5065--5069",
    numpages = "0",
    year = "1986",
    month = "Oct",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.34.5065",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.34.5065"
}

Close

Lambert2023

D. S. Lambert, D. D. O’Regan
Use of \(\mathrmDFT+\mathrmU+\mathrmJ\) with linear response parameters to predict non-magnetic oxide band gaps with hybrid-functional accuracy
Phys. Rev. Res. 5, 013160 (2023)
URL: https://link.aps.org/doi/10.1103/PhysRevResearch.5.013160
bibtex

@article{Lambert2023,
    author = "Lambert, D. S. and O'Regan, D. D.",
    title = "Use of $\mathrm{DFT}+\mathrm{U}+\mathrm{J}$ with linear response parameters to predict non-magnetic oxide band gaps with hybrid-functional accuracy",
    journal = "Phys. Rev. Res.",
    volume = "5",
    issue = "1",
    pages = "013160",
    numpages = "25",
    year = "2023",
    month = "Mar",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevResearch.5.013160",
    url = "https://link.aps.org/doi/10.1103/PhysRevResearch.5.013160"
}

Close

Landau1984

L.D. Landau, E.M. Lifshit͡s, E.M. Lifshit︠s︡, L.P. Pitaevski{\u\i}
Electrodynamics of continuous media:
Pergamon (1984)isbn: 9780080302751
URL: https://books.google.be/books?id=j7nvAAAAMAAJ
bibtex

@book{Landau1984,
    author = "Landau, L.D. and Lifshit͡s, E.M. and Lifshit︠s︡, E.M. and Pitaevski{\u\i}, L.P.",
    title = "Electrodynamics of continuous media:",
    isbn = "9780080302751",
    lccn = "83024997",
    series = "Pergamon international library of science, technology, engineering, and social studies",
    url = "https://books.google.be/books?id=j7nvAAAAMAAJ",
    year = "1984",
    publisher = "Pergamon"
}

Close

Lang1970

N. D. Lang, W. Kohn
Theory of Metal Surfaces: Charge Density and Surface Energy
Phys. Rev. B 1, 4555–4568 (1970)
URL: https://link.aps.org/doi/10.1103/PhysRevB.1.4555
bibtex

@article{Lang1970,
    author = "Lang, N. D. and Kohn, W.",
    title = "Theory of Metal Surfaces: Charge Density and Surface Energy",
    journal = "Phys. Rev. B",
    volume = "1",
    issue = "12",
    pages = "4555--4568",
    numpages = "0",
    year = "1970",
    month = "Jun",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.1.4555",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.1.4555"
}

Close

Langreth1981

David C. Langreth, M. J. Mehl
Easily Implementable Nonlocal Exchange-Correlation Energy Functional
Phys. Rev. Lett. 47, 446-450 (1981)
URL: http://dx.doi.org/10.1103/physrevlett.47.446
bibtex

@article{Langreth1981,
    author = "Langreth, David C. and Mehl, M. J.",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevlett.47.446",
    title = "Easily Implementable Nonlocal Exchange-Correlation Energy Functional",
    url = "http://dx.doi.org/10.1103/physrevlett.47.446",
    journal = "Phys. Rev. Lett.",
    issn = "0031-9007",
    number = "6",
    month = "August",
    volume = "47",
    source = "Crossref",
    year = "1981",
    pages = "446-450"
}

Close

Lebedev1975

V.I. Lebedev
Values of the nodes and weights of ninth to seventeenth order gauss-markov quadrature formulae invariant under the octahedron group with inversion
USSR Computational Mathematics and Mathematical Physics 15, 44 - 51 (1975)
URL: http://www.sciencedirect.com/science/article/pii/0041555375901330
bibtex

@article{Lebedev1975,
    author = "Lebedev, V.I.",
    title = "Values of the nodes and weights of ninth to seventeenth order gauss-markov quadrature formulae invariant under the octahedron group with inversion",
    journal = "USSR Computational Mathematics and Mathematical Physics",
    volume = "15",
    number = "1",
    pages = "44 - 51",
    year = "1975",
    issn = "0041-5553",
    doi = "https://doi.org/10.1016/0041-5553(75)90133-0",
    url = "http://www.sciencedirect.com/science/article/pii/0041555375901330"
}

Close

Lebedev1976

V.I. Lebedev
Quadratures on a sphere
USSR Computational Mathematics and Mathematical Physics 16, 10 - 24 (1976)
URL: http://www.sciencedirect.com/science/article/pii/0041555376901002
bibtex

@article{Lebedev1976,
    author = "Lebedev, V.I.",
    title = "Quadratures on a sphere",
    journal = "USSR Computational Mathematics and Mathematical Physics",
    volume = "16",
    number = "2",
    pages = "10 - 24",
    year = "1976",
    issn = "0041-5553",
    doi = "https://doi.org/10.1016/0041-5553(76)90100-2",
    url = "http://www.sciencedirect.com/science/article/pii/0041555376901002"
}

Close

Lebedev1977

V. I. Lebedev
Spherical quadrature formulas exact to orders 25–29
Siberian Mathematical Journal 18, 99–107 (1977)
URL: https://doi.org/10.1007/BF00966954
bibtex

@article{Lebedev1977,
    author = "Lebedev, V. I.",
    title = "Spherical quadrature formulas exact to orders 25--29",
    journal = "Siberian Mathematical Journal",
    year = "1977",
    month = "Jan",
    day = "01",
    volume = "18",
    number = "1",
    pages = "99--107",
    issn = "1573-9260",
    doi = "10.1007/BF00966954",
    url = "https://doi.org/10.1007/BF00966954"
}

Close

Lebedev1992

V.I. Lebedev, A.L. Skorokhodov
Quadrature formulas of orders 41, 47, and 53 for the sphere
Russian Acad. Sci. Dokl. Math. 45, 587-592 (1992)

bibtex

@article{Lebedev1992,
    author = "Lebedev, V.I. and Skorokhodov, A.L.",
    title = "Quadrature formulas of orders 41, 47, and 53 for the sphere",
    journal = "Russian Acad. Sci. Dokl. Math.",
    volume = "45",
    pages = "587-592",
    year = "1992"
}

Close

Lebedev1995

V.I. Lebedev
A quadrature formula for the sphere of 59^th algebraic order of accuracy
Russian Acad. Sci. Dokl. Math. 50, 283-286 (1995)

bibtex

@article{Lebedev1995,
    author = "Lebedev, V.I.",
    title = "A quadrature formula for the sphere of 59th algebraic order of accuracy",
    journal = "Russian Acad. Sci. Dokl. Math.",
    volume = "50",
    pages = "283-286",
    year = "1995"
}

Close

Lebedev1999

V.I. Lebedev, D.N. Laikov
A quadrature formula for the sphere of the 131^st algebraic order of accuracy
Doklady Mathematics 59, 477–481 (1999)

bibtex

@article{Lebedev1999,
    author = "Lebedev, V.I. and Laikov, D.N.",
    title = "A quadrature formula for the sphere of the 131st algebraic order of accuracy",
    journal = "Doklady Mathematics",
    volume = "59",
    issue = "3",
    pages = "477--481",
    year = "1999"
}

Close

Lebegue2003

S. Lebègue, B. Arnaud, M. Alouani, P. E. Bloechl
Implementation of an all-electron GW approximation based on the projector augmented wave method without plasmon pole approximation: Application to Si, SiC, AlAs, InAs, NaH, and KH
Phys. Rev. B 67, 155208 (2003)
URL: https://doi.org/10.1103/physrevb.67.155208
bibtex

@article{Lebegue2003,
    author = "Lebègue, S. and Arnaud, B. and Alouani, M. and Bloechl, P. E.",
    doi = "10.1103/physrevb.67.155208",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "April",
    number = "15",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Implementation of an all-electron {GW} approximation based on the projector augmented wave method without plasmon pole approximation: {Application} to Si, {SiC,} {AlAs,} {InAs,} {NaH,} and {KH}",
    url = "https://doi.org/10.1103/physrevb.67.155208",
    volume = "67",
    year = "2003",
    pages = "155208"
}

Close

Lebegue2010

S. Lebègue, J. Harl, Tim Gould, J. G. Ángyán, G. Kresse, J. F. Dobson
Cohesive Properties and Asymptotics of the Dispersion Interaction in Graphite by the Random Phase Approximation
Phys. Rev. Lett. 105, 196401 (2010)
URL: https://doi.org/10.1103/physrevlett.105.196401
bibtex

@article{Lebegue2010,
    author = "Lebègue, S. and Harl, J. and Gould, Tim and Ángyán, J. G. and Kresse, G. and Dobson, J. F.",
    doi = "10.1103/physrevlett.105.196401",
    issn = "0031-9007, 1079-7114",
    journal = "Phys. Rev. Lett.",
    month = "November",
    number = "19",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Cohesive Properties and Asymptotics of the Dispersion Interaction in Graphite by the Random Phase Approximation",
    url = "https://doi.org/10.1103/physrevlett.105.196401",
    volume = "105",
    year = "2010",
    pages = "196401"
}

Close

Lechermann2006

F. Lechermann, A. Georges, A. Poteryaev, S. Biermann, M. Posternak, A. Yamasaki, O. K. Andersen
Dynamical mean-field theory using Wannier functions: A flexible route to electronic structure calculations of strongly correlated materials
Phys. Rev. B 74, 125120 (2006)
URL: https://doi.org/10.1103/physrevb.74.125120
bibtex

@article{Lechermann2006,
    author = "Lechermann, F. and Georges, A. and Poteryaev, A. and Biermann, S. and Posternak, M. and Yamasaki, A. and Andersen, O. K.",
    doi = "10.1103/physrevb.74.125120",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "September",
    number = "12",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Dynamical mean-field theory using Wannier functions: {A} flexible route to electronic structure calculations of strongly correlated materials",
    url = "https://doi.org/10.1103/physrevb.74.125120",
    volume = "74",
    year = "2006",
    pages = "125120"
}

Close

Lee1988

Chengteh Lee, Weitao Yang, Robert G. Parr
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
Phys. Rev. B 37, 785-789 (1988)
URL: http://dx.doi.org/10.1103/physrevb.37.785
bibtex

@article{Lee1988,
    author = "Lee, Chengteh and Yang, Weitao and Parr, Robert G.",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.37.785",
    title = "Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density",
    url = "http://dx.doi.org/10.1103/physrevb.37.785",
    journal = "Phys. Rev. B",
    issn = "0163-1829",
    number = "2",
    month = "January",
    volume = "37",
    source = "Crossref",
    year = "1988",
    pages = "785-789"
}

Close

Lee1995

Changyol Lee, Xavier Gonze
Ab initio calculation of the thermodynamic properties and atomic temperature factors ofSiO2α-quartz and stishovite
Phys. Rev. B 51, 8610-8613 (1995)
URL: https://doi.org/10.1103/physrevb.51.8610
bibtex

@article{Lee1995,
    author = "Lee, Changyol and Gonze, Xavier",
    doi = "10.1103/physrevb.51.8610",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "April",
    number = "13",
    pages = "8610-8613",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Ab initio calculation of the thermodynamic properties and atomic temperature factors {ofSiO2α}-quartz and stishovite",
    url = "https://doi.org/10.1103/physrevb.51.8610",
    volume = "51",
    year = "1995"
}

Close

Lee2010

Kyuho Lee, 'Eamonn D. Murray, Lingzhu Kong, Bengt I. Lundqvist, David C. Langreth
Higher-accuracy van der Waals density functional
Phys. Rev. B 82, 081101 (2010)
URL: https://link.aps.org/doi/10.1103/PhysRevB.82.081101
bibtex

@article{Lee2010,
    author = "Lee, Kyuho and Murray, \'Eamonn D. and Kong, Lingzhu and Lundqvist, Bengt I. and Langreth, David C.",
    title = "Higher-accuracy van der Waals density functional",
    journal = "Phys. Rev. B",
    volume = "82",
    issue = "8",
    pages = "081101",
    numpages = "4",
    year = "2010",
    month = "Aug",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.82.081101",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.82.081101"
}

Close

Lehtola2018

Susi Lehtola, Conrad Steigemann, Micael J.T. Oliveira, Miguel A.L. Marques
Recent developments in libxc — A comprehensive library of functionals for density functional theory
SoftwareX 7, 1-5 (2018)
URL: https://www.sciencedirect.com/science/article/pii/S2352711017300602
bibtex

@article{Lehtola2018,
    author = "Lehtola, Susi and Steigemann, Conrad and Oliveira, Micael J.T. and Marques, Miguel A.L.",
    title = "Recent developments in libxc — A comprehensive library of functionals for density functional theory",
    journal = "SoftwareX",
    volume = "7",
    pages = "1-5",
    year = "2018",
    issn = "2352-7110",
    doi = "https://doi.org/10.1016/j.softx.2017.11.002",
    url = "https://www.sciencedirect.com/science/article/pii/S2352711017300602"
}

Close

Lejaeghere2014

K. Lejaeghere, V. Van Speybroeck, G. Van Oost, S. Cottenier
Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals
Crit. Rev. Solid State Mater. Sci. 39, 1-24 (2013)
URL: https://doi.org/10.1080/10408436.2013.772503
bibtex

@article{Lejaeghere2014,
    author = "Lejaeghere, K. and Van Speybroeck, V. and Van Oost, G. and Cottenier, S.",
    doi = "10.1080/10408436.2013.772503",
    issn = "1040-8436, 1547-6561",
    journal = "Crit. Rev. Solid State Mater. Sci.",
    month = "October",
    number = "1",
    pages = "1-24",
    publisher = "Informa UK Limited",
    source = "Crossref",
    title = "Error Estimates for Solid-State Density-Functional Theory Predictions: {An} Overview by Means of the Ground-State Elemental Crystals",
    url = "https://doi.org/10.1080/10408436.2013.772503",
    volume = "39",
    year = "2013"
}

Close

Lejaeghere2016

Kurt Lejaeghere, Gustav Bihlmayer, Torbj"{o}rn Bj"{o}rkman, Peter Blaha, Stefan Bl"{u}gel, Volker Blum, Damien Caliste, Ivano E. Castelli, Stewart J. Clark, Andrea Dal Corso, Stefano de Gironcoli, Thierry Deutsch, John Kay Dewhurst, Igor Di Marco, Claudia Draxl, Marcin Du\l{}ak, Olle Eriksson, Jos'{e} A. Flores-Livas, Kevin F. Garrity, Luigi Genovese, Paolo Giannozzi, Matteo Giantomassi, Stefan Goedecker, Xavier Gonze, Oscar Gr\r{a}n"{a}s, E. K. U. Gross, Andris Gulans, François Gygi, D. R. Hamann, Phil J. Hasnip, N. A. W. Holzwarth, Diana Iuşan, Dominik B. Jochym, François Jollet, Daniel Jones, Georg Kresse, Klaus Koepernik, Emine K"{u}ç"{u}kbenli, Yaroslav O. Kvashnin, Inka L. M. Locht, Sven Lubeck, Martijn Marsman, Nicola Marzari, Ulrike Nitzsche, Lars Nordstr"{o}m, Taisuke Ozaki, Lorenzo Paulatto, Chris J. Pickard, Ward Poelmans, Matt I. J. Probert, Keith Refson, Manuel Richter, Gian-Marco Rignanese, Santanu Saha, Matthias Scheffler, Martin Schlipf, Karlheinz Schwarz, Sangeeta Sharma, Francesca Tavazza, Patrik Thunstr"{o}m, Alexandre Tkatchenko, Marc Torrent, David Vanderbilt, Michiel J. van Setten, Veronique Van Speybroeck, John M. Wills, Jonathan R. Yates, Guo-Xu Zhang, Stefaan Cottenier
Reproducibility in density functional theory calculations of solids
Science 351, aad3000 (2016)
URL: http://dx.doi.org/10.1126/science.aad3000
bibtex

@article{Lejaeghere2016,
    author = {Lejaeghere, Kurt and Bihlmayer, Gustav and Bj\"{o}rkman, Torbj\"{o}rn and Blaha, Peter and Bl\"{u}gel, Stefan and Blum, Volker and Caliste, Damien and Castelli, Ivano E. and Clark, Stewart J. and Dal Corso, Andrea and de Gironcoli, Stefano and Deutsch, Thierry and Dewhurst, John Kay and Di Marco, Igor and Draxl, Claudia and Du\l{}ak, Marcin and Eriksson, Olle and Flores-Livas, Jos\'{e} A. and Garrity, Kevin F. and Genovese, Luigi and Giannozzi, Paolo and Giantomassi, Matteo and Goedecker, Stefan and Gonze, Xavier and Gr\r{a}n\"{a}s, Oscar and Gross, E. K. U. and Gulans, Andris and Gygi, François and Hamann, D. R. and Hasnip, Phil J. and Holzwarth, N. A. W. and Iuşan, Diana and Jochym, Dominik B. and Jollet, François and Jones, Daniel and Kresse, Georg and Koepernik, Klaus and K\"{u}ç\"{u}kbenli, Emine and Kvashnin, Yaroslav O. and Locht, Inka L. M. and Lubeck, Sven and Marsman, Martijn and Marzari, Nicola and Nitzsche, Ulrike and Nordstr\"{o}m, Lars and Ozaki, Taisuke and Paulatto, Lorenzo and Pickard, Chris J. and Poelmans, Ward and Probert, Matt I. J. and Refson, Keith and Richter, Manuel and Rignanese, Gian-Marco and Saha, Santanu and Scheffler, Matthias and Schlipf, Martin and Schwarz, Karlheinz and Sharma, Sangeeta and Tavazza, Francesca and Thunstr\"{o}m, Patrik and Tkatchenko, Alexandre and Torrent, Marc and Vanderbilt, David and van Setten, Michiel J. and Van Speybroeck, Veronique and Wills, John M. and Yates, Jonathan R. and Zhang, Guo-Xu and Cottenier, Stefaan},
    title = "Reproducibility in density functional theory calculations of solids",
    volume = "351",
    ISSN = "1095-9203",
    url = "http://dx.doi.org/10.1126/science.aad3000",
    DOI = "10.1126/science.aad3000",
    number = "6280",
    journal = "Science",
    publisher = "American Association for the Advancement of Science (AAAS)",
    year = "2016",
    pages = "aad3000",
    month = "March"
}

Close

Levine1989

Zachary H Levine, Douglas C Allan
Linear Optical Response in Silicon and Germanium Including Self-Energy Effects
Phys. Rev. Lett. 63, 1719 (1989)

bibtex

@article{Levine1989,
    author = "Levine, Zachary H and Allan, Douglas C",
    journal = "Phys. Rev. Lett.",
    pages = "1719",
    title = "Linear Optical Response in Silicon and Germanium Including Self-Energy Effects",
    volume = "63",
    year = "1989"
}

Close

Levitt2015

Antoine Levitt, Marc Torrent
Parallel eigensolvers in plane-wave Density Functional Theory
Comput. Phys. Commun. 187, 98-105 (2015)
URL: https://doi.org/10.1016/j.cpc.2014.10.015
bibtex

@article{Levitt2015,
    author = "Levitt, Antoine and Torrent, Marc",
    doi = "10.1016/j.cpc.2014.10.015",
    issn = "0010-4655",
    journal = "Comput. Phys. Commun.",
    month = "February",
    pages = "98-105",
    publisher = "Elsevier BV",
    source = "Crossref",
    title = "Parallel eigensolvers in plane-wave Density Functional Theory",
    url = "https://doi.org/10.1016/j.cpc.2014.10.015",
    volume = "187",
    year = "2015"
}

Close

Li2015

Wu Li
Electrical transport limited by electron-phonon coupling from Boltzmann transport equation: An ab initio study of Si, Al, and \(\mathrmMoS_2\)
Phys. Rev. B 92, 075405 (2015)
URL: https://link.aps.org/doi/10.1103/PhysRevB.92.075405
bibtex

@article{Li2015,
    author = "Li, Wu",
    title = "Electrical transport limited by electron-phonon coupling from Boltzmann transport equation: An ab initio study of Si, Al, and ${\mathrm{MoS}}\_{2}$",
    journal = "Phys. Rev. B",
    volume = "92",
    issue = "7",
    pages = "075405",
    numpages = "10",
    year = "2015",
    month = "Aug",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.92.075405",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.92.075405"
}

Close

Li2024

Zhenglu Li, Gabriel Antonius, Yang-Hao Chan, Steven G. Louie
Electron-phonon coupling from GW perturbation theory: Practical workflow combining BerkeleyGW, ABINIT, and EPW
Computer Physics Communications 295, 109003 (2024)
URL: http://dx.doi.org/10.1016/j.cpc.2023.109003
bibtex

@article{Li2024,
    author = "Li, Zhenglu and Antonius, Gabriel and Chan, Yang-Hao and Louie, Steven G.",
    title = "Electron-phonon coupling from GW perturbation theory: Practical workflow combining BerkeleyGW, ABINIT, and EPW",
    volume = "295",
    ISSN = "0010-4655",
    url = "http://dx.doi.org/10.1016/j.cpc.2023.109003",
    DOI = "10.1016/j.cpc.2023.109003",
    journal = "Computer Physics Communications",
    publisher = "Elsevier BV",
    year = "2024",
    month = "February",
    pages = "109003"
}

Close

Liechtenstein1983

A.I. Liechtenstein, V.A. Gubanov, M.I. Katsnelson, V.I. Anisimov
Magnetic transition state approach to ferromagnetism of metals: Ni
Journal of Magnetism and Magnetic Materials 36, 125 - 130 (1983)
URL: http://www.sciencedirect.com/science/article/pii/0304885383910545
bibtex

@article{Liechtenstein1983,
    author = "Liechtenstein, A.I. and Gubanov, V.A. and Katsnelson, M.I. and Anisimov, V.I.",
    title = "Magnetic transition state approach to ferromagnetism of metals: Ni",
    journal = "Journal of Magnetism and Magnetic Materials",
    volume = "36",
    number = "1",
    pages = "125 - 130",
    year = "1983",
    issn = "0304-8853",
    doi = "https://doi.org/10.1016/0304-8853(83)91054-5",
    url = "http://www.sciencedirect.com/science/article/pii/0304885383910545"
}

Close

Liechtenstein1995

A. I. Liechtenstein, V. I. Anisimov, J. Zaanen
Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
Phys. Rev. B 52, R5467-R5470 (1995)
URL: https://doi.org/10.1103/physrevb.52.r5467
bibtex

@article{Liechtenstein1995,
    author = "Liechtenstein, A. I. and Anisimov, V. I. and Zaanen, J.",
    doi = "10.1103/physrevb.52.r5467",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "August",
    number = "8",
    pages = "R5467-R5470",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Density-functional theory and strong interactions: {Orbital} ordering in Mott-Hubbard insulators",
    url = "https://doi.org/10.1103/physrevb.52.r5467",
    volume = "52",
    year = "1995"
}

Close

Lin2016

Lin Lin
Adaptively Compressed Exchange Operator
J. Chem. Theory Comput. 12, 2242 (2016)
DOI: https://doi.org/10.1021/acs.jctc.6b00092
bibtex

@article{Lin2016,
    Author = "Lin, Lin",
    Journal = "J. Chem. Theory Comput.",
    Pages = "2242",
    Title = "Adaptively Compressed Exchange Operator",
    Volume = "12",
    Year = "2016",
    doi = "10.1021/acs.jctc.6b00092"
}

Close

Lindhard1954

J. Lindhard
On the Properties of a Gas of Charged Particles, by J. Lindhard
E. Munksgaard (1954)
URL: https://books.google.be/books?id=hmRuQwAACAAJ
bibtex

@book{Lindhard1954,
    author = "Lindhard, J.",
    title = "On the Properties of a Gas of Charged Particles, by J. Lindhard",
    url = "https://books.google.be/books?id=hmRuQwAACAAJ",
    year = "1954",
    publisher = "E. Munksgaard"
}

Close

Linscott2018

Edward B. Linscott, Daniel J. Cole, Michael C. Payne, David D. O’Regan
Role of spin in the calculation of Hubbard \(U\) and Hund’s \(J\) parameters from first principles
Phys. Rev. B 98, 235157 (2018)
URL: https://link.aps.org/doi/10.1103/PhysRevB.98.235157
bibtex

@article{Linscott2018,
    author = "Linscott, Edward B. and Cole, Daniel J. and Payne, Michael C. and O'Regan, David D.",
    title = "Role of spin in the calculation of Hubbard {$U$} and Hund's {$J$} parameters from first principles",
    journal = "Phys. Rev. B",
    volume = "98",
    issue = "23",
    pages = "235157",
    numpages = "17",
    year = "2018",
    month = "Dec",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.98.235157",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.98.235157"
}

Close

Liu1996

Amy Y. Liu, Andrew A. Quong
Linear-response calculation of electron-phonon coupling parameters
Phys. Rev. B 53, R7575-R7579 (1996)
URL: http://dx.doi.org/10.1103/physrevb.53.r7575
bibtex

@article{Liu1996,
    author = "Liu, Amy Y. and Quong, Andrew A.",
    doi = "10.1103/physrevb.53.r7575",
    number = "12",
    pages = "R7575-R7579",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevb.53.r7575",
    volume = "53",
    journal = "Phys. Rev. B",
    publisher = "American Physical Society (APS)",
    title = "Linear-response calculation of electron-phonon coupling parameters",
    issn = "0163-1829, 1095-3795",
    year = "1996",
    month = "March"
}

Close

Liu2016

Peitao Liu, Merzuk Kaltak, Jiri Klimes, Georg Kresse
Cubic scaling GW: Towards fast quasiparticle calculations
Phys. Rev. B 94, 165109 (2016)
URL: https://link.aps.org/doi/10.1103/PhysRevB.94.165109
bibtex

@article{Liu2016,
    author = "Liu, Peitao and Kaltak, Merzuk and Klimes, Jiri and Kresse, Georg",
    journal = "Phys. Rev. B",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.94.165109",
    doi = "10.1103/PhysRevB.94.165109",
    pages = "165109",
    title = "Cubic scaling {GW}: Towards fast quasiparticle calculations",
    volume = "94",
    year = "2016"
}

Close

Louie1982

Steven G. Louie, Sverre Froyen, Marvin L. Cohen
Nonlinear ionic pseudopotentials in spin-density-functional calculations
Phys. Rev. B 26, 1738–1742 (1982)
URL: https://link.aps.org/doi/10.1103/PhysRevB.26.1738
bibtex

@article{Louie1982,
    author = "Louie, Steven G. and Froyen, Sverre and Cohen, Marvin L.",
    title = "Nonlinear ionic pseudopotentials in spin-density-functional calculations",
    journal = "Phys. Rev. B",
    volume = "26",
    issue = "4",
    pages = "1738--1742",
    numpages = "0",
    year = "1982",
    month = "Aug",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.26.1738",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.26.1738"
}

Close

Luttinger1955

J. M. Luttinger, W. Kohn
Motion of Electrons and Holes in Perturbed Periodic Fields
Phys. Rev. 97, 869-883 (1955)
URL: https://doi.org/10.1103/physrev.97.869
bibtex

@article{Luttinger1955,
    author = "Luttinger, J. M. and Kohn, W.",
    doi = "10.1103/physrev.97.869",
    issn = "0031-899X",
    journal = "Phys. Rev.",
    month = "February",
    number = "4",
    pages = "869-883",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Motion of Electrons and Holes in Perturbed Periodic Fields",
    url = "https://doi.org/10.1103/physrev.97.869",
    volume = "97",
    year = "1955"
}

Close

Ma2015

Pui-Wai Ma, S. L. Dudarev
Constrained density functional for noncollinear magnetism
Phys. Rev. B 91, 054420 (2015)
URL: https://doi.org/10.1103/physrevb.91.054420
bibtex

@article{Ma2015,
    author = "Ma, Pui-Wai and Dudarev, S. L.",
    doi = "10.1103/physrevb.91.054420",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "February",
    number = "5",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Constrained density functional for noncollinear magnetism",
    url = "https://doi.org/10.1103/physrevb.91.054420",
    volume = "91",
    year = "2015",
    pages = "054420"
}

Close

MacDonald1978

A. H. MacDonald
Comment on special points for Brillouin-zone integrations
Phys. Rev. B 18, 5897–5899 (1978)
URL: https://link.aps.org/doi/10.1103/PhysRevB.18.5897
bibtex

@article{MacDonald1978,
    author = "MacDonald, A. H.",
    title = "Comment on special points for Brillouin-zone integrations",
    journal = "Phys. Rev. B",
    volume = "18",
    issue = "10",
    pages = "5897--5899",
    numpages = "0",
    year = "1978",
    month = "Nov",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.18.5897",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.18.5897"
}

Close

MacEnulty2023

L'orien MacEnulty, David D. O’Regan
Optimization strategies developed on NiO for Heisenberg exchange coupling calculations using projector augmented wave based first-principles DFT+U+J
Phys. Rev. B 108, 245137 (2023)
URL: https://link.aps.org/doi/10.1103/PhysRevB.108.245137
bibtex

@article{MacEnulty2023,
    author = "MacEnulty, L\'orien and O'Regan, David D.",
    title = "Optimization strategies developed on NiO for Heisenberg exchange coupling calculations using projector augmented wave based first-principles DFT+U+J",
    journal = "Phys. Rev. B",
    volume = "108",
    issue = "24",
    pages = "245137",
    numpages = "24",
    year = "2023",
    month = "Dec",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.108.245137",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.108.245137"
}

Close

MacEnulty2024

Lórien MacEnulty, Matteo Giantomassi, Bernard Amadon, Gian-Marco Rignanese, David D O’Regan
Facilities and practices for linear response Hubbard parameters U and J in Abinit
Electronic Structure 6, 037003 (2024)
URL: https://dx.doi.org/10.1088/2516-1075/ad610f
bibtex

@article{MacEnulty2024,
    author = "MacEnulty, Lórien and Giantomassi, Matteo and Amadon, Bernard and Rignanese, Gian-Marco and O’Regan, David D",
    title = "{Facilities and practices for linear response Hubbard parameters U and J in Abinit}",
    journal = "Electronic Structure",
    publisher = "IOP Publishing",
    url = "https://dx.doi.org/10.1088/2516-1075/ad610f",
    year = "2024",
    month = "jul",
    volume = "6",
    number = "3",
    pages = "037003",
    doi = "10.1088/2516-1075/ad610f"
}

Close

Madsen2006

Georg K.H. Madsen, David J. Singh
BoltzTraP. A code for calculating band-structure dependent quantities
Comput. Phys. Commun. 175, 67-71 (2006)
URL: http://dx.doi.org/10.1016/j.cpc.2006.03.007
bibtex

@article{Madsen2006,
    author = "Madsen, Georg K.H. and Singh, David J.",
    doi = "10.1016/j.cpc.2006.03.007",
    number = "1",
    pages = "67-71",
    source = "Crossref",
    url = "http://dx.doi.org/10.1016/j.cpc.2006.03.007",
    volume = "175",
    journal = "Comput. Phys. Commun.",
    publisher = "Elsevier BV",
    title = "{BoltzTraP.} A code for calculating band-structure dependent quantities",
    issn = "0010-4655",
    year = "2006",
    month = "July"
}

Close

Madsen2007

Georg K. H. Madsen
Functional form of the generalized gradient approximation for exchange: The PBE \(\alpha\) functional
Phys. Rev. B 75, 195108 (2007)
URL: http://dx.doi.org/10.1103/physrevb.75.195108
bibtex

@article{Madsen2007,
    author = "Madsen, Georg K. H.",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.75.195108",
    title = "Functional form of the generalized gradient approximation for exchange: The PBE $\alpha$ functional",
    url = "http://dx.doi.org/10.1103/physrevb.75.195108",
    journal = "Phys. Rev. B",
    issn = "1098-0121, 1550-235X",
    number = "19",
    month = "May",
    volume = "75",
    pages = "195108",
    numpages = "5",
    source = "Crossref",
    year = "2007"
}

Close

Madsen2018

Georg K. H. Madsen, Jes{'u}s Carrete, Matthieu J Verstraete
BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients
Comput._Phys.Commun. 231, 140–145 (2018)
DOI: https://doi.org/10.1016/j.cpc.2018.05.010
bibtex

@article{Madsen2018,
    author = "Madsen, Georg K. H. and Carrete, Jes{\'u}s and Verstraete, Matthieu J",
    title = "{BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients}",
    journal = "Comput.\textasciitilde Phys.\textasciitilde Commun.",
    volume = "231",
    pages = "140--145",
    year = "2018",
    publisher = "Elsevier",
    doi = "10.1016/j.cpc.2018.05.010"
}

Close

Mahan2000

Gerald D. Mahan
Many-particle physics. Third edition.
Springer US (2000)isbn: 978-1-4419-3339-3
URL: https://doi.org/10.1007/978-1-4757-5714-9
bibtex

@book{Mahan2000,
    author = "Mahan, Gerald D.",
    title = "Many-particle physics. Third edition.",
    isbn = "978-1-4419-3339-3",
    url = "https://doi.org/10.1007/978-1-4757-5714-9",
    year = "2000",
    publisher = "Springer US",
    doi = "10.1007/978-1-4757-5714-9"
}

Close

Maintz2012

Stefan Maintz, Bernhard Eck, Richard Dronskowski
Speeding up plane-wave electronic-structure calculations using graphics-processing units
Comput. Phys. Commun. 182, 1421-1427 (2011)
URL: https://doi.org/10.1016/j.cpc.2011.03.010
bibtex

@article{Maintz2012,
    author = "Maintz, Stefan and Eck, Bernhard and Dronskowski, Richard",
    doi = "10.1016/j.cpc.2011.03.010",
    issn = "0010-4655",
    journal = "Comput. Phys. Commun.",
    month = "July",
    number = "7",
    pages = "1421-1427",
    publisher = "Elsevier BV",
    source = "Crossref",
    title = "Speeding up plane-wave electronic-structure calculations using graphics-processing units",
    url = "https://doi.org/10.1016/j.cpc.2011.03.010",
    volume = "182",
    year = "2011"
}

Close

Maintz2016

Stefan Maintz, Volker L. Deringer, Andrei L. Tchougréeff, Richard Dronskowski
LOBSTER: A tool to extract chemical bonding from plane-wave based DFT
J. Comput. Chem. 37, 1030-1035 (2016)
URL: http://dx.doi.org/10.1002/jcc.24300
bibtex

@article{Maintz2016,
    author = "Maintz, Stefan and Deringer, Volker L. and Tchougréeff, Andrei L. and Dronskowski, Richard",
    doi = "10.1002/jcc.24300",
    number = "11",
    pages = "1030-1035",
    source = "Crossref",
    url = "http://dx.doi.org/10.1002/jcc.24300",
    volume = "37",
    journal = "J. Comput. Chem.",
    publisher = "Wiley",
    title = "{LOBSTER:} {A} tool to extract chemical bonding from plane-wave based {DFT}",
    subtitle = "Tool to Extract Chemical Bonding",
    issn = "0192-8651",
    year = "2016",
    month = "February"
}

Close

Marek2014

A Marek, V Blum, R Johanni, V Havu, B Lang, T Auckenthaler, A Heinecke, H-J Bungartz, H Lederer
The ELPA library: Scalable parallel eigenvalue solutions for electronic structure theory and computational science
J. Phys.: Condens. Matter 26, 213201 (2014)
URL: https://doi.org/10.1088/0953-8984/26/21/213201
bibtex

@article{Marek2014,
    author = "Marek, A and Blum, V and Johanni, R and Havu, V and Lang, B and Auckenthaler, T and Heinecke, A and Bungartz, H-J and Lederer, H",
    doi = "10.1088/0953-8984/26/21/213201",
    issn = "0953-8984, 1361-648X",
    journal = "J. Phys.: Condens. Matter",
    month = "May",
    number = "21",
    pages = "213201",
    publisher = "IOP Publishing",
    source = "Crossref",
    title = "The {ELPA} library: {Scalable} parallel eigenvalue solutions for electronic structure theory and computational science",
    url = "https://doi.org/10.1088/0953-8984/26/21/213201",
    volume = "26",
    year = "2014"
}

Close

Margine2013

E. R. Margine, F. Giustino
Anisotropic Migdal-Eliashberg theory using Wannier functions
Phys. Rev. B 87, 024505 (2013)
URL: https://link.aps.org/doi/10.1103/PhysRevB.87.024505
bibtex

@article{Margine2013,
    author = "Margine, E. R. and Giustino, F.",
    title = "Anisotropic Migdal-Eliashberg theory using Wannier functions",
    journal = "Phys. Rev. B",
    volume = "87",
    issue = "2",
    pages = "024505",
    numpages = "12",
    year = "2013",
    month = "Jan",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.87.024505",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.87.024505"
}

Close

Marini2021

Giovanni Marini, Matteo Calandra
Lattice dynamics of photoexcited insulators from constrained density-functional perturbation theory
Phys. Rev. B 104, 144103 (2021)
URL: http://arxiv.org/abs/2106.11709 https://link.aps.org/doi/10.1103/PhysRevB.104.144103
bibtex

@article{Marini2021,
    author = "Marini, Giovanni and Calandra, Matteo",
    doi = "10.1103/PhysRevB.104.144103",
    issn = "2469-9950",
    issue = "14",
    journal = "Phys. Rev. B",
    keywords = "doi:10.1103/PhysRevB.104.144103 url:https://doi.or",
    month = "4",
    pages = "144103",
    publisher = "American Physical Society",
    title = "Lattice dynamics of photoexcited insulators from constrained density-functional perturbation theory",
    volume = "104",
    url = "http://arxiv.org/abs/2106.11709 https://link.aps.org/doi/10.1103/PhysRevB.104.144103",
    year = "2021"
}

Close

Marques2012

Miguel A.L. Marques, Micael J.T. Oliveira, Tobias Burnus
Libxc: A library of exchange and correlation functionals for density functional theory
Comput. Phys. Commun. 183, 2272-2281 (2012)
URL: https://doi.org/10.1016/j.cpc.2012.05.007
bibtex

@article{Marques2012,
    author = "Marques, Miguel A.L. and Oliveira, Micael J.T. and Burnus, Tobias",
    doi = "10.1016/j.cpc.2012.05.007",
    issn = "0010-4655",
    journal = "Comput. Phys. Commun.",
    month = "October",
    number = "10",
    pages = "2272-2281",
    publisher = "Elsevier BV",
    source = "Crossref",
    title = "Libxc: {A} library of exchange and correlation functionals for density functional theory",
    url = "https://doi.org/10.1016/j.cpc.2012.05.007",
    volume = "183",
    year = "2012"
}

Close

Martin1987

R. L. Martin et al.
Atomic Weights of the Elements
Pure \(\&\) Appl. Chem. 60, 841-854 (1987)
DOI: https://doi.org/10.1351/pac198860060841
bibtex

@article{Martin1987,
    author = "et al., R. L. Martin",
    title = "Atomic Weights of the Elements",
    journal = "Pure $\\&$ Appl. Chem.",
    year = "1987",
    pages = "841-854",
    volume = "60",
    doi = "10.1351/pac198860060841"
}

Close

Martin2004

Richard M. Martin
Electronic Structure
Cambridge University Press (2004)isbn: 9780511805769
URL: https://doi.org/10.1017/cbo9780511805769
bibtex

@book{Martin2004,
    author = "Martin, Richard M.",
    title = "Electronic Structure",
    isbn = "9780511805769",
    lccn = "2009285532",
    url = "https://doi.org/10.1017/cbo9780511805769",
    year = "2004",
    publisher = "Cambridge University Press",
    doi = "10.1017/cbo9780511805769",
    source = "Crossref",
    subtitle = "Basic Theory and Practical Methods"
}

Close

Martin2016

Richard M. Martin, Lucia Reining, David Ceperley
Interacting electrons
Cambridge University Press (2016)isbn: 9780521871501

bibtex

@book{Martin2016,
    author = "Martin, Richard M. and Reining, Lucia and Ceperley, David",
    title = "Interacting electrons",
    isbn = "9780521871501",
    lccn = "2015041121",
    year = "2016",
    publisher = "Cambridge University Press",
    subtitle = "Theory and computational approaches"
}

Close

Martin2019

A. Martin, M. Torrent, R. Caracas
Projector augmented-wave formulation of response to strain and electric-field perturbation within density functional perturbation theory
Phys. Rev. B 99, 094112 (2019)
URL: http://dx.doi.org/10.1103/physrevb.99.094112
bibtex

@article{Martin2019,
    author = "Martin, A. and Torrent, M. and Caracas, R.",
    doi = "10.1103/physrevb.99.094112",
    issn = "2469-9950, 2469-9969",
    journal = "Phys. Rev. B",
    month = "March",
    number = "9",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Projector augmented-wave formulation of response to strain and electric-field perturbation within density functional perturbation theory",
    url = "http://dx.doi.org/10.1103/physrevb.99.094112",
    volume = "99",
    year = "2019",
    pages = "094112"
}

Close

Martyna1992

Glenn J. Martyna, Michael L. Klein, Mark Tuckerman
Nosé–Hoover chains: The canonical ensemble via continuous dynamics
J. Chem. Phys. 97, 2635-2643 (1992)
URL: https://doi.org/10.1063/1.463940
bibtex

@article{Martyna1992,
    author = "Martyna, Glenn J. and Klein, Michael L. and Tuckerman, Mark",
    title = "Nosé–Hoover chains: The canonical ensemble via continuous dynamics",
    journal = "J. Chem. Phys.",
    volume = "97",
    number = "4",
    pages = "2635-2643",
    year = "1992",
    doi = "10.1063/1.463940",
    URL = "https://doi.org/10.1063/1.463940"
}

Close

Martyna1996

G. J. Martyna, M. E. Tuckerman, D. J. Tobias, M. K. Klein
Explict reversible integrators for extended systems dynamics
Mol. Phys. 87, 1117-1157 (1996)
URL: https://doi.org/10.1080/00268979600100761
bibtex

@article{Martyna1996,
    author = "Martyna, G. J. and Tuckerman, M. E. and Tobias, D. J. and Klein, M. K.",
    title = "Explict reversible integrators for extended systems dynamics",
    journal = "Mol. Phys.",
    year = "1996",
    pages = "1117-1157",
    volume = "87",
    url = "https://doi.org/10.1080/00268979600100761"
}

Close

Marx1996

Dominik Marx, Michele Parrinello
Ab initio path integral molecular dynamics: Basic ideas
J. Chem. Phys. 104, 4077-4082 (1996)
URL: https://doi.org/10.1063/1.471221
bibtex

@article{Marx1996,
    author = "Marx, Dominik and Parrinello, Michele",
    doi = "10.1063/1.471221",
    issn = "0021-9606, 1089-7690",
    journal = "J. Chem. Phys.",
    month = "March",
    number = "11",
    pages = "4077-4082",
    publisher = "AIP Publishing",
    source = "Crossref",
    title = "Ab initio path integral molecular dynamics: {Basic} ideas",
    url = "https://doi.org/10.1063/1.471221",
    volume = "104",
    year = "1996"
}

Close

Marzari1997

Nicola Marzari, David Vanderbilt
Maximally localized generalized Wannier functions for composite energy bands
Phys. Rev. B 56, 12847-12865 (1997)
URL: http://dx.doi.org/10.1103/physrevb.56.12847
bibtex

@article{Marzari1997,
    author = "Marzari, Nicola and Vanderbilt, David",
    doi = "10.1103/physrevb.56.12847",
    number = "20",
    pages = "12847-12865",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevb.56.12847",
    volume = "56",
    journal = "Phys. Rev. B",
    publisher = "American Physical Society (APS)",
    title = "Maximally localized generalized Wannier functions for composite energy bands",
    issn = "0163-1829, 1095-3795",
    year = "1997",
    month = "November"
}

Close

Mattsson2008

Ann E. Mattsson, Rickard Armiento, Joachim Paier, Georg Kresse, John M. Wills, Thomas R. Mattsson
The AM05 density functional applied to solids
J. Chem. Phys. 128, 084714 (2008)
URL: http://dx.doi.org/10.1063/1.2835596
bibtex

@article{Mattsson2008,
    author = "Mattsson, Ann E. and Armiento, Rickard and Paier, Joachim and Kresse, Georg and Wills, John M. and Mattsson, Thomas R.",
    publisher = "AIP Publishing",
    doi = "10.1063/1.2835596",
    title = "The {AM05} density functional applied to solids",
    url = "http://dx.doi.org/10.1063/1.2835596",
    journal = "J. Chem. Phys.",
    issn = "0021-9606, 1089-7690",
    number = "8",
    month = "February",
    volume = "128",
    source = "Crossref",
    year = "2008",
    pages = "084714"
}

Close

Mattuck1976

R.D. Mattuck
A Guide to Feynman Diagrams in the Many-body Problem
Dover Publications, Incorporated (1976)isbn: 9780486670478
URL: http://books.google.co.uk/books?id=pe-v8zfxE68C
bibtex

@book{Mattuck1976,
    author = "Mattuck, R.D.",
    isbn = "9780486670478",
    lccn = "92004895",
    publisher = "Dover Publications, Incorporated",
    series = "Dover Books on Physics Series",
    title = "A Guide to Feynman Diagrams in the Many-body Problem",
    url = "http://books.google.co.uk/books?id=pe-v8zfxE68C",
    year = "1976"
}

Close

Mazevet2010

S. Mazevet, M. Torrent, V. Recoules, F. Jollet
Calculations of the transport properties within the PAW formalism
High Energy Density Physics 6, 84 - 88 (2010)
URL: http://www.sciencedirect.com/science/article/pii/S1574181809000664
bibtex

@article{Mazevet2010,
    author = "Mazevet, S. and Torrent, M. and Recoules, V. and Jollet, F.",
    title = "Calculations of the transport properties within the {PAW} formalism",
    journal = "High Energy Density Physics",
    volume = "6",
    number = "1",
    pages = "84 - 88",
    year = "2010",
    issn = "1574-1818",
    doi = "https://doi.org/10.1016/j.hedp.2009.06.004",
    url = "http://www.sciencedirect.com/science/article/pii/S1574181809000664"
}

Close

Mazin2003

I.I. Mazin, V.P. Antropov
Electronic structure, electron–phonon coupling, and multiband effects in MgB2
Physica C: Superconductivity 385, 49 - 65 (2003)
URL: http://www.sciencedirect.com/science/article/pii/S0921453402022992
bibtex

@article{Mazin2003,
    author = "Mazin, I.I. and Antropov, V.P.",
    title = "Electronic structure, electron–phonon coupling, and multiband effects in MgB2",
    journal = "Physica C: Superconductivity",
    volume = "385",
    number = "1",
    pages = "49 - 65",
    year = "2003",
    issn = "0921-4534",
    doi = "https://doi.org/10.1016/S0921-4534(02)02299-2",
    url = "http://www.sciencedirect.com/science/article/pii/S0921453402022992",
    keywords = "Band theory, Electron–phonon interaction, Multi-gap superconductivity",
    abstract = "We review the current situation in the theory of superconducting and transport properties of MgB2. First principle calculations of the electronic structure and electron–phonon coupling are discussed and compared with the experiment. We also present a brief description of the multiband effects in superconductivity and transport, and how these manifest themselves in MgB2."
}

Close

McMillan1968

W. L. McMillan
Transition Temperature of Strong-Coupled Superconductors
Phys. Rev. 167, 331-344 (1968)
URL: http://dx.doi.org/10.1103/physrev.167.331
bibtex

@article{McMillan1968,
    author = "McMillan, W. L.",
    doi = "10.1103/physrev.167.331",
    number = "2",
    pages = "331-344",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrev.167.331",
    volume = "167",
    journal = "Phys. Rev.",
    publisher = "American Physical Society (APS)",
    title = "Transition Temperature of Strong-Coupled Superconductors",
    issn = "0031-899X",
    year = "1968",
    month = "March"
}

Close

Mecholsky2014

Nicholas A. Mecholsky, Lorenzo Resca, Ian L. Pegg, Marco Fornari
Theory of band warping and its effects on thermoelectronic transport properties
Phys. Rev. B 89, 155131 (2014)
URL: https://doi.org/10.1103/physrevb.89.155131
bibtex

@article{Mecholsky2014,
    author = "Mecholsky, Nicholas A. and Resca, Lorenzo and Pegg, Ian L. and Fornari, Marco",
    doi = "10.1103/physrevb.89.155131",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "April",
    number = "15",
    pages = "155131",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Theory of band warping and its effects on thermoelectronic transport properties",
    url = "https://doi.org/10.1103/physrevb.89.155131",
    volume = "89",
    year = "2014"
}

Close

Medeiros2014

Paulo V. C. Medeiros, Sven Stafstr"{o}m, Jonas Bj"{o}rk
Effects of extrinsic and intrinsic perturbations on the electronic structure of graphene: Retaining an effective primitive cell band structure by band unfolding
Phys. Rev. B 89, 041407 (2014)
URL: https://doi.org/10.1103/physrevb.89.041407
bibtex

@article{Medeiros2014,
    author = {Medeiros, Paulo V. C. and Stafstr\"{o}m, Sven and Bj\"{o}rk, Jonas},
    doi = "10.1103/physrevb.89.041407",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "January",
    number = "4",
    pages = "041407",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Effects of extrinsic and intrinsic perturbations on the electronic structure of graphene: {Retaining} an effective primitive cell band structure by band unfolding",
    url = "https://doi.org/10.1103/physrevb.89.041407",
    volume = "89",
    year = "2014"
}

Close

Menahem2023

Matan Menahem, Nimrod Benshalom, Maor Asher, Sigalit Aharon, Roman Korobko, Olle Hellman, Omer Yaffe
Disorder origin of Raman scattering in perovskite single crystals
Phys. Rev. Mater. 7, 044602 (2023)
URL: https://link.aps.org/doi/10.1103/PhysRevMaterials.7.044602
bibtex

@article{Menahem2023,
    author = "Menahem, Matan and Benshalom, Nimrod and Asher, Maor and Aharon, Sigalit and Korobko, Roman and Hellman, Olle and Yaffe, Omer",
    title = "Disorder origin of Raman scattering in perovskite single crystals",
    journal = "Phys. Rev. Mater.",
    volume = "7",
    issue = "4",
    pages = "044602",
    numpages = "10",
    year = "2023",
    month = "Apr",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevMaterials.7.044602",
    url = "https://link.aps.org/doi/10.1103/PhysRevMaterials.7.044602"
}

Close

Menconi2001

Giuseppina Menconi, Philip J. Wilson, David J. Tozer
Emphasizing the exchange-correlation potential in functional development
J. Chem. Phys. 114, 3958-3967 (2001)
URL: http://dx.doi.org/10.1063/1.1342776
bibtex

@article{Menconi2001,
    author = "Menconi, Giuseppina and Wilson, Philip J. and Tozer, David J.",
    publisher = "AIP Publishing",
    doi = "10.1063/1.1342776",
    title = "Emphasizing the exchange-correlation potential in functional development",
    url = "http://dx.doi.org/10.1063/1.1342776",
    journal = "J. Chem. Phys.",
    issn = "0021-9606, 1089-7690",
    number = "9",
    month = "March",
    volume = "114",
    source = "Crossref",
    year = "2001",
    pages = "3958-3967"
}

Close

Methfessel1989

M. Methfessel, A. T. Paxton
High-precision sampling for Brillouin-zone integration in metals
Phys. Rev. B 40, 3616-3621 (1989)
URL: https://doi.org/10.1103/physrevb.40.3616
bibtex

@article{Methfessel1989,
    author = "Methfessel, M. and Paxton, A. T.",
    doi = "10.1103/physrevb.40.3616",
    issn = "0163-1829",
    journal = "Phys. Rev. B",
    month = "August",
    number = "6",
    pages = "3616-3621",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "High-precision sampling for Brillouin-zone integration in metals",
    url = "https://doi.org/10.1103/physrevb.40.3616",
    volume = "40",
    year = "1989"
}

Close

Miao-25

Miao Yu, Fernando Gómez-Ortiz, Louis Bastogne, Jin-Zhu Zhao, Philippe Ghosez
Role of long-range dipolar interactions in the simulation of the properties of polar crystals using effective atomic potentials (2025)
URL: https://arxiv.org/abs/2506.22337
bibtex

@misc{Miao-25,
    author = "Yu, Miao and Gómez-Ortiz, Fernando and Bastogne, Louis and Zhao, Jin-Zhu and Ghosez, Philippe",
    title = "Role of long-range dipolar interactions in the simulation of the properties of polar crystals using effective atomic potentials",
    year = "2025",
    eprint = "2506.22337",
    archivePrefix = "arXiv",
    primaryClass = "cond-mat.mtrl-sci",
    url = "https://arxiv.org/abs/2506.22337"
}

Close

Miehlich1989

Burkhard Miehlich, Andreas Savin, Hermann Stoll, Heinzwerner Preuss
Results obtained with the correlation energy density functionals of becke and Lee, Yang and Parr
Chemical Physics Letters 157, 200-206 (1989)
URL: http://dx.doi.org/10.1016/0009-2614(89)87234-3
bibtex

@article{Miehlich1989,
    author = "Miehlich, Burkhard and Savin, Andreas and Stoll, Hermann and Preuss, Heinzwerner",
    publisher = "Elsevier BV",
    doi = "10.1016/0009-2614(89)87234-3",
    title = "Results obtained with the correlation energy density functionals of becke and Lee, Yang and {Parr}",
    url = "http://dx.doi.org/10.1016/0009-2614(89)87234-3",
    journal = "Chemical Physics Letters",
    issn = "0009-2614",
    number = "3",
    month = "May",
    volume = "157",
    source = "Crossref",
    year = "1989",
    pages = "200-206"
}

Close

Miglio2020

Anna Miglio, Véronique Brousseau-Couture, Emile Godbout, Gabriel Antonius, Yang-Hao Chan, Steven G. Louie, Michel Côté, Matteo Giantomassi, Xavier Gonze
Predominance of non-adiabatic effects in zero-point renormalization of the electronic band gap
npj Comput. Mater. 6, 167 (2020)
URL: https://www.nature.com/articles/s41524-020-00434-z
bibtex

@article{Miglio2020,
    author = "Miglio, Anna and Brousseau-Couture, Véronique and Godbout, Emile and Antonius, Gabriel and Chan, Yang-Hao and Louie, Steven G. and Côté, Michel and Giantomassi, Matteo and Gonze, Xavier",
    journal = "npj Comput. Mater.",
    pages = "167",
    title = "Predominance of non-adiabatic effects in zero-point renormalization of the electronic band gap",
    url = "https://www.nature.com/articles/s41524-020-00434-z",
    doi = "10.1038/s41524-020-00434-z",
    volume = "6",
    year = "2020"
}

Close

Militzer2021

Burkhard Militzer, Felipe Gonzalez-Cataldo, Shuai Zhang, Kevin P. Driver, François Soubiran
First-principles equation of state database for warm dense matter computation
Phys. Rev. E 103, 013203 (2021)
URL: https://link.aps.org/doi/10.1103/PhysRevE.103.013203
bibtex

@article{Militzer2021,
    author = "Militzer, Burkhard and Gonzalez-Cataldo, Felipe and Zhang, Shuai and Driver, Kevin P. and Soubiran, François",
    title = "First-principles equation of state database for warm dense matter computation",
    volume = "103",
    issn = "2470-0045, 2470-0053",
    url = "https://link.aps.org/doi/10.1103/PhysRevE.103.013203",
    doi = "10.1103/PhysRevE.103.013203",
    number = "1",
    urldate = "2022-07-13",
    journal = "Phys. Rev. E",
    month = "January",
    year = "2021",
    pages = "013203"
}

Close

Mills1994

Greg Mills, Hannes Jónsson
Quantum and thermal effects in H\(_2\) dissociative adsorption: Evaluation of free energy barriers in multidimensional quantum systems
Phys. Rev. Lett. 72, 1124-1127 (1994)
URL: https://doi.org/10.1103/physrevlett.72.1124
bibtex

@article{Mills1994,
    author = "Mills, Greg and Jónsson, Hannes",
    doi = "10.1103/physrevlett.72.1124",
    issn = "0031-9007",
    journal = "Phys. Rev. Lett.",
    month = "February",
    number = "7",
    pages = "1124-1127",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Quantum and thermal effects {in H$\_2$ dissociative} adsorption: {Evaluation} of free energy barriers in multidimensional quantum systems",
    url = "https://doi.org/10.1103/physrevlett.72.1124",
    volume = "72",
    year = "1994"
}

Close

Minary2003

P. Minary, G. J. Martyna, M. E. Tuckerman
Algorithms and novel applications based on the isokinetic ensemble. I. Biophysical and path integral molecular dynamics
J. Chem. Phys. 118, 2510 (2003)
URL: https://doi.org/10.1063/1.1534582
bibtex

@article{Minary2003,
    author = "Minary, P. and Martyna, G. J. and Tuckerman, M. E.",
    title = "Algorithms and novel applications based on the isokinetic ensemble. I. Biophysical and path integral molecular dynamics",
    journal = "J. Chem. Phys.",
    year = "2003",
    pages = "2510",
    volume = "118",
    url = "https://doi.org/10.1063/1.1534582"
}

Close

Miyake2000

T. Miyake, F. Aryasetiawan
Efficient algorithm for calculating noninteracting frequency-dependent linear response functions
Phys. Rev. B 61, 7172-7175 (2000)
URL: https://doi.org/10.1103/physrevb.61.7172
bibtex

@article{Miyake2000,
    author = "Miyake, T. and Aryasetiawan, F.",
    doi = "10.1103/physrevb.61.7172",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "March",
    number = "11",
    pages = "7172-7175",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Efficient algorithm for calculating noninteracting frequency-dependent linear response functions",
    url = "https://doi.org/10.1103/physrevb.61.7172",
    volume = "61",
    year = "2000"
}

Close

Momma2011

Koichi Momma, Fujio Izumi
VESTA 3for three-dimensional visualization of crystal, volumetric and morphology data
J Appl Cryst 44, 1272-1276 (2011)
URL: https://doi.org/10.1107/s0021889811038970
bibtex

@article{Momma2011,
    author = "Momma, Koichi and Izumi, Fujio",
    doi = "10.1107/s0021889811038970",
    issn = "0021-8898",
    journal = "J Appl Cryst",
    month = "October",
    number = "6",
    pages = "1272-1276",
    publisher = "International Union of Crystallography (IUCr)",
    source = "Crossref",
    title = "{VESTA} 3for three-dimensional visualization of crystal, volumetric and morphology data",
    url = "https://doi.org/10.1107/s0021889811038970",
    volume = "44",
    year = "2011"
}

Close

Monkhorst1976

Hendrik J. Monkhorst, James D. Pack
Special points for Brillouin-zone integrations
Phys. Rev. B 13, 5188-5192 (1976)
URL: http://dx.doi.org/10.1103/physrevb.13.5188
bibtex

@article{Monkhorst1976,
    author = "Monkhorst, Hendrik J. and Pack, James D.",
    doi = "10.1103/physrevb.13.5188",
    number = "12",
    pages = "5188-5192",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevb.13.5188",
    volume = "13",
    journal = "Phys. Rev. B",
    publisher = "American Physical Society (APS)",
    title = "Special points for {Brillouin}-zone integrations",
    issn = "0556-2805",
    year = "1976",
    month = "June"
}

Close

Moree2021

Jean-Baptiste Mor'ee, Robinson Outerovitch, Bernard Amadon
First-principles calculation of the Coulomb interaction parameters U and J for actinide dioxides
Phys. Rev. B 103, 045113 (2021)
URL: https://link.aps.org/doi/10.1103/PhysRevB.103.045113
bibtex

@article{Moree2021,
    author = "Mor\'ee, Jean-Baptiste and Outerovitch, Robinson and Amadon, Bernard",
    title = "First-principles calculation of the Coulomb interaction parameters {U} and {J} for actinide dioxides",
    journal = "Phys. Rev. B",
    volume = "103",
    issue = "4",
    pages = "045113",
    numpages = "15",
    year = "2021",
    month = "Jan",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.103.045113",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.103.045113"
}

Close

Mortensen2005

J. J. Mortensen, K. Kaasbjerg, S. L. Frederiksen, J. K. Nørskov, J. P. Sethna, K. W. Jacobsen
Bayesian Error Estimation in Density-Functional Theory
Phys. Rev. Lett. 95, 216401 (2005)
URL: http://dx.doi.org/10.1103/physrevlett.95.216401
bibtex

@article{Mortensen2005,
    author = "Mortensen, J. J. and Kaasbjerg, K. and Frederiksen, S. L. and Nørskov, J. K. and Sethna, J. P. and Jacobsen, K. W.",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevlett.95.216401",
    title = "{Bayesian} Error Estimation in Density-Functional Theory",
    url = "http://dx.doi.org/10.1103/physrevlett.95.216401",
    journal = "Phys. Rev. Lett.",
    issn = "0031-9007, 1079-7114",
    number = "21",
    month = "November",
    pages = "216401",
    numpages = "4",
    volume = "95",
    source = "Crossref",
    year = "2005"
}

Close

Moscaconte2007

A. Mosca Conte
Quantum mechanical modeling of nano magnetism
SISSA (2007)

bibtex

@phdthesis{Moscaconte2007,
    author = "Mosca Conte, A.",
    title = "Quantum mechanical modeling of nano magnetism",
    school = "SISSA",
    year = "2007",
    address = "Trieste Italy",
    opturi = "http://hdl.handle.net/20.500.11767/3935"
}

Close

Mostofi2014

Arash A. Mostofi, Jonathan R. Yates, Giovanni Pizzi, Young-Su Lee, Ivo Souza, David Vanderbilt, Nicola Marzari
An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions
Comput. Phys. Commun. 185, 2309-2310 (2014)
URL: http://dx.doi.org/10.1016/j.cpc.2014.05.003
bibtex

@article{Mostofi2014,
    author = "Mostofi, Arash A. and Yates, Jonathan R. and Pizzi, Giovanni and Lee, Young-Su and Souza, Ivo and Vanderbilt, David and Marzari, Nicola",
    doi = "10.1016/j.cpc.2014.05.003",
    number = "8",
    pages = "2309-2310",
    source = "Crossref",
    url = "http://dx.doi.org/10.1016/j.cpc.2014.05.003",
    volume = "185",
    journal = "Comput. Phys. Commun.",
    publisher = "Elsevier BV",
    title = "An updated version of wannier90: {A} tool for obtaining maximally-localised Wannier functions",
    issn = "0010-4655",
    year = "2014",
    month = "August"
}

Close

Murray2009

Éamonn D. Murray, Kyuho Lee, David C. Langreth
Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules
J. Chem. Theory Comput. 5, 2754-2762 (2009)
DOI: https://doi.org/10.1021/ct900365q
bibtex

@article{Murray2009,
    author = "Murray, Éamonn D. and Lee, Kyuho and Langreth, David C.",
    publisher = "American Chemical Society (ACS)",
    doi = "10.1021/ct900365q",
    title = "Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules",
    journal = "J. Chem. Theory Comput.",
    issn = "1549-9618, 1549-9626",
    number = "10",
    month = "October",
    volume = "5",
    source = "Crossref",
    year = "2009",
    pages = "2754-2762"
}

Close

Nery2018

Jean Paul Nery, Philip B. Allen, Gabriel Antonius, Lucia Reining, Anna Miglio, Xavier Gonze
Quasiparticles and phonon satellites in spectral functions of semiconductors and insulators: Cumulants applied to the full first-principles theory and the Fr"ohlich polaron
Phys. Rev. B 97, 115145 (2018)
URL: https://link.aps.org/doi/10.1103/PhysRevB.97.115145
bibtex

@article{Nery2018,
    author = "Nery, Jean Paul and Allen, Philip B. and Antonius, Gabriel and Reining, Lucia and Miglio, Anna and Gonze, Xavier",
    title = {Quasiparticles and phonon satellites in spectral functions of semiconductors and insulators: Cumulants applied to the full first-principles theory and the {Fr\"ohlich} polaron},
    journal = "Phys. Rev. B",
    volume = "97",
    issue = "11",
    pages = "115145",
    numpages = "19",
    year = "2018",
    month = "Mar",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.97.115145",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.97.115145"
}

Close

Neubeck1999

W. Neubeck, C. Vettier, V. Fernandez, F. de Bergevin, C. Giles
Observation of orbital moment in NiO using magnetic x-ray scattering
Journal of Applied Physics 85, 4847-4849 (1999)
URL: http://dx.doi.org/10.1063/1.370041
bibtex

@article{Neubeck1999,
    author = "Neubeck, W. and Vettier, C. and Fernandez, V. and de Bergevin, F. and Giles, C.",
    publisher = "AIP Publishing",
    doi = "10.1063/1.370041",
    title = "Observation of orbital moment in {NiO} using magnetic x-ray scattering",
    url = "http://dx.doi.org/10.1063/1.370041",
    journal = "Journal of Applied Physics",
    issn = "0021-8979, 1089-7550",
    number = "8",
    month = "April",
    volume = "85",
    source = "Crossref",
    year = "1999",
    pages = "4847-4849"
}

Close

Nielsen1985

O. H. Nielsen, Richard M. Martin
Quantum-mechanical theory of stress and force
Phys. Rev. B 32, 3780-3791 (1985)
URL: http://dx.doi.org/10.1103/physrevb.32.3780
bibtex

@article{Nielsen1985,
    author = "Nielsen, O. H. and Martin, Richard M.",
    doi = "10.1103/physrevb.32.3780",
    number = "6",
    pages = "3780-3791",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevb.32.3780",
    volume = "32",
    journal = "Phys. Rev. B",
    publisher = "American Physical Society (APS)",
    title = "Quantum-mechanical theory of stress and force",
    issn = "0163-1829",
    year = "1985",
    month = "September"
}

Close

Nielsen1985a

O. H. Nielsen, Richard M. Martin
Stresses in semiconductors: Ab initio calculations on Si, Ge, and GaAs
Phys. Rev. B 32, 3792–3805 (1985)
URL: https://link.aps.org/doi/10.1103/PhysRevB.32.3792
bibtex

@article{Nielsen1985a,
    author = "Nielsen, O. H. and Martin, Richard M.",
    title = "Stresses in semiconductors: Ab initio calculations on Si, Ge, and GaAs",
    journal = "Phys. Rev. B",
    volume = "32",
    issue = "6",
    pages = "3792--3805",
    numpages = "0",
    year = "1985",
    month = "Sep",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.32.3792",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.32.3792"
}

Close

Nieminen1985

R. M. Nieminen, E. Boronski, L. J. Lantto
Two-component density-functional theory: Application to positron states
Phys. Rev. B 32, 1377-1379 (1985)
URL: https://doi.org/10.1103/physrevb.32.1377
bibtex

@article{Nieminen1985,
    author = "Nieminen, R. M. and Boronski, E. and Lantto, L. J.",
    doi = "10.1103/physrevb.32.1377",
    issn = "0163-1829",
    journal = "Phys. Rev. B",
    month = "July",
    number = "2",
    pages = "1377-1379",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Two-component density-functional theory: {Application} to positron states",
    url = "https://doi.org/10.1103/physrevb.32.1377",
    volume = "32",
    year = "1985"
}

Close

Nocedal1980

Jorge Nocedal
Updating Quasi-Newton Matrices with Limited Storage
Mathematics of Computation 35, 773 (1980)
URL: https://www.jstor.org/stable/2006193
bibtex

@article{Nocedal1980,
    author = "Nocedal, Jorge",
    title = "Updating Quasi-Newton Matrices with Limited Storage",
    journal = "Mathematics of Computation",
    volume = "35",
    pages = "773",
    year = "1980",
    publisher = "American Mathematical Society",
    doi = "10.2307/2006193",
    url = "https://www.jstor.org/stable/2006193"
}

Close

Novikov2021

Ivan S Novikov, Konstantin Gubaev, Evgeny V Podryabinkin, Alexander V Shapeev
The MLIP package: moment tensor potentials with MPI and active learning
Machine Learning: Science and Technology 2, 025002 (2021)
URL: http://dx.doi.org/10.1088/2632-2153/abc9fe
bibtex

@article{Novikov2021,
    author = "Novikov, Ivan S and Gubaev, Konstantin and Podryabinkin, Evgeny V and Shapeev, Alexander V",
    title = "The MLIP package: moment tensor potentials with MPI and active learning",
    volume = "2",
    ISSN = "2632-2153",
    url = "http://dx.doi.org/10.1088/2632-2153/abc9fe",
    DOI = "10.1088/2632-2153/abc9fe",
    number = "2",
    journal = "Machine Learning: Science and Technology",
    publisher = "IOP Publishing",
    year = "2021",
    month = "January",
    pages = "025002"
}

Close

Nunes1994

R. W. Nunes, David Vanderbilt
Real-Space Approach to Calculation of Electric Polarization and Dielectric Constants
Phys. Rev. Lett. 73, 712-715 (1994)
URL: http://dx.doi.org/10.1103/physrevlett.73.712
bibtex

@article{Nunes1994,
    author = "Nunes, R. W. and Vanderbilt, David",
    doi = "10.1103/physrevlett.73.712",
    number = "5",
    pages = "712-715",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevlett.73.712",
    volume = "73",
    journal = "Phys. Rev. Lett.",
    publisher = "American Physical Society (APS)",
    title = "Real-Space Approach to Calculation of Electric Polarization and Dielectric Constants",
    issn = "0031-9007",
    year = "1994",
    month = "August"
}

Close

Nunes2001

R. W. Nunes, Xavier Gonze
Berry-phase treatment of the homogeneous electric field perturbation in insulators
Phys. Rev. B 63, 155107 (2001)
URL: https://doi.org/10.1103/physrevb.63.155107
bibtex

@article{Nunes2001,
    author = "Nunes, R. W. and Gonze, Xavier",
    doi = "10.1103/physrevb.63.155107",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "March",
    number = "15",
    pages = "155107",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Berry-phase treatment of the homogeneous electric field perturbation in insulators",
    url = "https://doi.org/10.1103/physrevb.63.155107",
    volume = "63",
    year = "2001"
}

Close

Nye1985

J.F. Nye
Physical Properties of Crystals
Clarendon Press - Oxford (1985)
DOI: https://doi.org/10.1002/crat.2170211204
bibtex

@book{Nye1985,
    author = "Nye, J.F.",
    title = "Physical Properties of Crystals",
    publisher = "Clarendon Press - Oxford",
    year = "1985",
    doi = "10.1002/crat.2170211204"
}

Close

Ong2008

Shyue Ping Ong, Lei Wang, Byoungwoo Kang, Gerbrand Ceder
Li−Fe−P−O2Phase Diagram from First Principles Calculations
Chem. Mater. 20, 1798-1807 (2008)
URL: http://dx.doi.org/10.1021/cm702327g
bibtex

@article{Ong2008,
    author = "Ping Ong, Shyue and Wang, Lei and Kang, Byoungwoo and Ceder, Gerbrand",
    doi = "10.1021/cm702327g",
    number = "5",
    pages = "1798-1807",
    source = "Crossref",
    url = "http://dx.doi.org/10.1021/cm702327g",
    volume = "20",
    journal = "Chem. Mater.",
    publisher = "American Chemical Society (ACS)",
    title = "{Li−Fe−P−O2Phase} Diagram from First Principles Calculations",
    issn = "0897-4756, 1520-5002",
    year = "2008",
    month = "March"
}

Close

Ong2010

Shyue Ping Ong, Anubhav Jain, Geoffroy Hautier, Byoungwoo Kang, Gerbrand Ceder
Thermal stabilities of delithiated olivine MPO4 (M=Fe, Mn) cathodes investigated using first principles calculations
Electrochemistry Communications 12, 427-430 (2010)
URL: http://dx.doi.org/10.1016/j.elecom.2010.01.010
bibtex

@article{Ong2010,
    author = "Ong, Shyue Ping and Jain, Anubhav and Hautier, Geoffroy and Kang, Byoungwoo and Ceder, Gerbrand",
    doi = "10.1016/j.elecom.2010.01.010",
    number = "3",
    pages = "427-430",
    source = "Crossref",
    url = "http://dx.doi.org/10.1016/j.elecom.2010.01.010",
    volume = "12",
    journal = "Electrochemistry Communications",
    publisher = "Elsevier BV",
    title = "Thermal stabilities of delithiated olivine {MPO4} {(M=Fe, Mn)} cathodes investigated using first principles calculations",
    issn = "1388-2481",
    year = "2010",
    month = "March"
}

Close

Ong2013

Shyue Ping Ong, William Davidson Richards, Anubhav Jain, Geoffroy Hautier, Michael Kocher, Shreyas Cholia, Dan Gunter, Vincent L. Chevrier, Kristin A. Persson, Gerbrand Ceder
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
Comput. Mater. Sci. 68, 314-319 (2013)
URL: https://doi.org/10.1016/j.commatsci.2012.10.028
bibtex

@article{Ong2013,
    author = "Ong, Shyue Ping and Richards, William Davidson and Jain, Anubhav and Hautier, Geoffroy and Kocher, Michael and Cholia, Shreyas and Gunter, Dan and Chevrier, Vincent L. and Persson, Kristin A. and Ceder, Gerbrand",
    doi = "10.1016/j.commatsci.2012.10.028",
    issn = "0927-0256",
    journal = "Comput. Mater. Sci.",
    month = "February",
    pages = "314-319",
    publisher = "Elsevier BV",
    source = "Crossref",
    title = "Python Materials Genomics (pymatgen): {A} robust, open-source python library for materials analysis",
    url = "https://doi.org/10.1016/j.commatsci.2012.10.028",
    volume = "68",
    year = "2013"
}

Close

Ong2015

Shyue Ping Ong, Shreyas Cholia, Anubhav Jain, Miriam Brafman, Dan Gunter, Gerbrand Ceder, Kristin A. Persson
The Materials Application Programming Interface (API): A simple, flexible and efficient API for materials data based on REpresentational State Transfer (REST) principles
Comput. Mater. Sci. 97, 209-215 (2015)
URL: http://dx.doi.org/10.1016/j.commatsci.2014.10.037
bibtex

@article{Ong2015,
    author = "Ong, Shyue Ping and Cholia, Shreyas and Jain, Anubhav and Brafman, Miriam and Gunter, Dan and Ceder, Gerbrand and Persson, Kristin A.",
    doi = "10.1016/j.commatsci.2014.10.037",
    pages = "209-215",
    source = "Crossref",
    url = "http://dx.doi.org/10.1016/j.commatsci.2014.10.037",
    volume = "97",
    journal = "Comput. Mater. Sci.",
    publisher = "Elsevier BV",
    title = "The Materials Application Programming Interface {(API):} {A} simple, flexible and efficient {API} for materials data based on {REpresentational} State Transfer {(REST)} principles",
    issn = "0927-0256",
    year = "2015",
    month = "February"
}

Close

Onida2002

Giovanni Onida, Lucia Reining, Angel Rubio
Electronic excitations: Density-functional versus many-body Green’s-function approaches
Rev. Mod. Phys. 74, 601-659 (2002)
URL: https://doi.org/10.1103/revmodphys.74.601
bibtex

@article{Onida2002,
    author = "Onida, Giovanni and Reining, Lucia and Rubio, Angel",
    doi = "10.1103/revmodphys.74.601",
    issn = "0034-6861, 1539-0756",
    journal = "Rev. Mod. Phys.",
    month = "June",
    number = "2",
    pages = "601-659",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Electronic excitations: {{Density}-functional} versus many-body Green’s-function approaches",
    url = "https://doi.org/10.1103/revmodphys.74.601",
    volume = "74",
    year = "2002"
}

Close

Ortiz1994

G. Ortiz, P. Ballone
Correlation energy, structure factor, radial distribution function, and momentum distribution of the spin-polarized uniform electron gas
Phys. Rev. B 50, 1391-1405 (1994)
URL: http://dx.doi.org/10.1103/physrevb.50.1391
bibtex

@article{Ortiz1994,
    author = "Ortiz, G. and Ballone, P.",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.50.1391",
    title = "Correlation energy, structure factor, radial distribution function, and momentum distribution of the spin-polarized uniform electron gas",
    url = "http://dx.doi.org/10.1103/physrevb.50.1391",
    journal = "Phys. Rev. B",
    issn = "0163-1829, 1095-3795",
    number = "3",
    month = "July",
    volume = "50",
    source = "Crossref",
    year = "1994",
    pages = "1391-1405"
}

Close

Ortiz1997

G. Ortiz, P. Ballone
Erratum: Correlation energy, structure factor, radial distribution function, and momentum distribution of the spin-polarized uniform electron gas [Phys. Rev. B50, 1391 (1994)]
Phys. Rev. B 56, 9970-9970 (1997)
URL: http://dx.doi.org/10.1103/physrevb.56.9970
bibtex

@article{Ortiz1997,
    author = "Ortiz, G. and Ballone, P.",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.56.9970",
    title = "Erratum: {Correlation} energy, structure factor, radial distribution function, and momentum distribution of the spin-polarized uniform electron gas {[Phys.} Rev. B50, 1391 (1994)]",
    url = "http://dx.doi.org/10.1103/physrevb.56.9970",
    journal = "Phys. Rev. B",
    issn = "0163-1829, 1095-3795",
    number = "15",
    month = "October",
    volume = "56",
    source = "Crossref",
    year = "1997",
    pages = "9970-9970"
}

Close

OuYang1991

Hui Ou-Yang, Mel Levy
Approximate noninteracting kinetic energy functionals from a nonuniform scaling requirement
Int. J. Quantum Chem. 40, 379-388 (1991)
URL: http://dx.doi.org/10.1002/qua.560400309
bibtex

@article{OuYang1991,
    author = "Ou-Yang, Hui and Levy, Mel",
    publisher = "Wiley",
    doi = "10.1002/qua.560400309",
    title = "Approximate noninteracting kinetic energy functionals from a nonuniform scaling requirement",
    url = "http://dx.doi.org/10.1002/qua.560400309",
    journal = "Int. J. Quantum Chem.",
    issn = "0020-7608, 1097-461X",
    number = "3",
    month = "September",
    volume = "40",
    source = "Crossref",
    year = "1991",
    pages = "379-388"
}

Close

Outerovitch2023

Robinson Outerovitch, Bernard Amadon
Electronic interaction \(U_pp\) on oxygen \(p\) orbitals in oxides: Role of correlated orbitals on the example of \ceUO2 and \ceTiO2
Phys. Rev. B 107, 235126 (2023)
URL: https://link.aps.org/doi/10.1103/PhysRevB.107.235126
bibtex

@article{Outerovitch2023,
    author = "Outerovitch, Robinson and Amadon, Bernard",
    title = "Electronic interaction ${U}\_{pp}$ on oxygen $p$ orbitals in oxides: Role of correlated orbitals on the example of \ce{UO2} and \ce{TiO2}",
    journal = "Phys. Rev. B",
    volume = "107",
    issue = "23",
    pages = "235126",
    numpages = "13",
    year = "2023",
    month = "Jun",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.107.235126",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.107.235126"
}

Close

Pack1977

James D. Pack, Hendrik J. Monkhorst
“Special points for Brillouin-zone integrations”—a reply
Phys. Rev. B 16, 1748–1749 (1977)
URL: https://link.aps.org/doi/10.1103/PhysRevB.16.1748
bibtex

@article{Pack1977,
    author = "Pack, James D. and Monkhorst, Hendrik J.",
    title = {"Special points for Brillouin-zone integrations"---a reply},
    journal = "Phys. Rev. B",
    volume = "16",
    issue = "4",
    pages = "1748--1749",
    numpages = "0",
    year = "1977",
    month = "Aug",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.16.1748",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.16.1748"
}

Close

Paillard2019

Charles Paillard, Engin Torun, Ludger Wirtz, Jorge Íñiguez, Laurent Bellaiche
Photoinduced Phase Transitions in Ferroelectrics
Phys. Rev. Lett. 123, 087601 (2019)
URL: http://dx.doi.org/10.1103/physrevlett.123.087601
bibtex

@article{Paillard2019,
    author = "Paillard, Charles and Torun, Engin and Wirtz, Ludger and Íñiguez, Jorge and Bellaiche, Laurent",
    doi = "10.1103/physrevlett.123.087601",
    number = "8",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevlett.123.087601",
    volume = "123",
    pages = "087601",
    journal = "Phys. Rev. Lett.",
    publisher = "American Physical Society (APS)",
    title = "Photoinduced Phase Transitions in Ferroelectrics",
    issn = "0031-9007, 1079-7114",
    year = "2019",
    month = "August"
}

Close

Panda1997

B. K. Panda, W. LiMing, S. Fung, C. D. Beling
Electron-positron momentum distributions and positron lifetime in semiconductors in the generalized gradient approximation
Phys. Rev. B 56, 7356-7362 (1997)
URL: http://dx.doi.org/10.1103/physrevb.56.7356
bibtex

@article{Panda1997,
    author = "Panda, B. K. and LiMing, W. and Fung, S. and Beling, C. D.",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.56.7356",
    title = "Electron-positron momentum distributions and positron lifetime in semiconductors in the generalized gradient approximation",
    url = "http://dx.doi.org/10.1103/physrevb.56.7356",
    journal = "Phys. Rev. B",
    issn = "0163-1829, 1095-3795",
    number = "12",
    month = "September",
    volume = "56",
    source = "Crossref",
    year = "1997",
    pages = "7356-7362"
}

Close

Parcollet2015

Olivier Parcollet, Michel Ferrero, Thomas Ayral, Hartmut Hafermann, Igor Krivenko, Laura Messio, Priyanka Seth
TRIQS: A toolbox for research on interacting quantum systems
Comput. Phys. Commun. 196, 398 - 415 (2015)
URL: http://www.sciencedirect.com/science/article/pii/S0010465515001666
bibtex

@article{Parcollet2015,
    author = "Parcollet, Olivier and Ferrero, Michel and Ayral, Thomas and Hafermann, Hartmut and Krivenko, Igor and Messio, Laura and Seth, Priyanka",
    title = "{TRIQS}: A toolbox for research on interacting quantum systems",
    journal = "Comput. Phys. Commun.",
    volume = "196",
    pages = "398 - 415",
    year = "2015",
    url = "http://www.sciencedirect.com/science/article/pii/S0010465515001666"
}

Close

Park2015

Hyowon Park, Andrew J. Millis, Chris A. Marianetti
Density functional versus spin-density functional and the choice of correlated subspace in multivariable effective action theories of electronic structure
Phys. Rev. B 92, 035146 (2015)
URL: https://link.aps.org/doi/10.1103/PhysRevB.92.035146
bibtex

@article{Park2015,
    author = "Park, Hyowon and Millis, Andrew J. and Marianetti, Chris A.",
    title = "Density functional versus spin-density functional and the choice of correlated subspace in multivariable effective action theories of electronic structure",
    journal = "Phys. Rev. B",
    volume = "92",
    issue = "3",
    pages = "035146",
    numpages = "14",
    year = "2015",
    month = "Jul",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.92.035146",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.92.035146"
}

Close

Payne1992

M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, J. D. Joannopoulos
Iterative minimization techniques for ab initio total-energy calculations: Molecular dynamics and conjugate gradients
Rev. Mod. Phys. 64, 1045-1097 (1992)
URL: https://doi.org/10.1103/revmodphys.64.1045
bibtex

@article{Payne1992,
    author = "Payne, M. C. and Teter, M. P. and Allan, D. C. and Arias, T. A. and Joannopoulos, J. D.",
    doi = "10.1103/revmodphys.64.1045",
    issn = "0034-6861, 1539-0756",
    journal = "Rev. Mod. Phys.",
    month = "October",
    number = "4",
    pages = "1045-1097",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Iterative minimization techniques for ab initio total-energy calculations: {Molecular} dynamics and conjugate gradients",
    url = "https://doi.org/10.1103/revmodphys.64.1045",
    volume = "64",
    year = "1992"
}

Close

Pedroza2009

Luana S. Pedroza, Antonio J. R. da Silva, K. Capelle
Gradient-dependent density functionals of the Perdew-Burke-Ernzerhof type for atoms, molecules, and solids
Phys. Rev. B 79, 201106 (2009)
URL: http://dx.doi.org/10.1103/physrevb.79.201106
bibtex

@article{Pedroza2009,
    author = "Pedroza, Luana S. and da Silva, Antonio J. R. and Capelle, K.",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.79.201106",
    title = "Gradient-dependent density functionals of the Perdew-{Burke}-Ernzerhof type for atoms, molecules, and solids",
    url = "http://dx.doi.org/10.1103/physrevb.79.201106",
    journal = "Phys. Rev. B",
    issn = "1098-0121, 1550-235X",
    number = "20",
    month = "May",
    pages = "201106",
    numpages = "4",
    volume = "79",
    source = "Crossref",
    year = "2009"
}

Close

Pemmaraju2018

C.D. Pemmaraju, F.D. Vila, J.J. Kas, S.A. Sato, J.J. Rehr, K. Yabana, David Prendergast
Velocity-gauge real-time TDDFT within a numerical atomic orbital basis set
Comput. Phys. Commun. 226, 30-38 (2018)
URL: https://doi.org/10.1016/j.cpc.2018.01.013
bibtex

@article{Pemmaraju2018,
    author = "Pemmaraju, C.D. and Vila, F.D. and Kas, J.J. and Sato, S.A. and Rehr, J.J. and Yabana, K. and Prendergast, David",
    title = "Velocity-gauge real-time {TDDFT} within a numerical atomic orbital basis set",
    journal = "Comput. Phys. Commun.",
    volume = "226",
    pages = "30-38",
    year = "2018",
    doi = "10.1016/j.cpc.2018.01.013",
    url = "https://doi.org/10.1016/j.cpc.2018.01.013"
}

Close

Peng2018

Wanyue Peng, Guido Petretto, Gian-Marco Rignanese, Geoffroy Hautier, Alexandra Zevalkink
An Unlikely Route to Low Lattice Thermal Conductivity: Small Atoms in a Simple Layered Structure
Joule 2, 1879-1893 (2018)
URL: http://dx.doi.org/10.1016/j.joule.2018.06.014
bibtex

@article{Peng2018,
    author = "Peng, Wanyue and Petretto, Guido and Rignanese, Gian-Marco and Hautier, Geoffroy and Zevalkink, Alexandra",
    doi = "10.1016/j.joule.2018.06.014",
    number = "9",
    pages = "1879-1893",
    source = "Crossref",
    url = "http://dx.doi.org/10.1016/j.joule.2018.06.014",
    volume = "2",
    journal = "Joule",
    publisher = "Elsevier BV",
    title = "An Unlikely Route to Low Lattice Thermal Conductivity: {Small} Atoms in a Simple Layered Structure",
    issn = "2542-4351",
    year = "2018",
    month = "September"
}

Close

Perdew1981

J. P. Perdew, Alex Zunger
Self-interaction correction to density-functional approximations for many-electron systems
Phys. Rev. B 23, 5048-5079 (1981)
URL: https://doi.org/10.1103/physrevb.23.5048
bibtex

@article{Perdew1981,
    author = "Perdew, J. P. and Zunger, Alex",
    doi = "10.1103/physrevb.23.5048",
    issn = "0163-1829",
    journal = "Phys. Rev. B",
    month = "May",
    number = "10",
    pages = "5048-5079",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Self-interaction correction to density-functional approximations for many-electron systems",
    url = "https://doi.org/10.1103/physrevb.23.5048",
    volume = "23",
    year = "1981"
}

Close

Perdew1986

John P. Perdew
Density-functional approximation for the correlation energy of the inhomogeneous electron gas
Phys. Rev. B 33, 8822-8824 (1986)
URL: http://dx.doi.org/10.1103/physrevb.33.8822
bibtex

@article{Perdew1986,
    author = "Perdew, John P.",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.33.8822",
    title = "Density-functional approximation for the correlation energy of the inhomogeneous electron gas",
    url = "http://dx.doi.org/10.1103/physrevb.33.8822",
    journal = "Phys. Rev. B",
    issn = "0163-1829",
    number = "12",
    month = "June",
    volume = "33",
    source = "Crossref",
    year = "1986",
    pages = "8822-8824"
}

Close

Perdew1986a

John P. Perdew, Wang Yue
Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation
Phys. Rev. B 33, 8800-8802 (1986)
URL: http://dx.doi.org/10.1103/physrevb.33.8800
bibtex

@article{Perdew1986a,
    author = "Perdew, John P. and Yue, Wang",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.33.8800",
    title = "Accurate and simple density functional for the electronic exchange energy: {Generalized} gradient approximation",
    url = "http://dx.doi.org/10.1103/physrevb.33.8800",
    journal = "Phys. Rev. B",
    issn = "0163-1829",
    number = "12",
    month = "June",
    volume = "33",
    source = "Crossref",
    year = "1986",
    pages = "8800-8802"
}

Close

Perdew1992

John P. Perdew, J. A. Chevary, S. H. Vosko, Koblar A. Jackson, Mark R. Pederson, D. J. Singh, Carlos Fiolhais
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
Phys. Rev. B 46, 6671-6687 (1992)
URL: http://dx.doi.org/10.1103/physrevb.46.6671
bibtex

@article{Perdew1992,
    author = "Perdew, John P. and Chevary, J. A. and Vosko, S. H. and Jackson, Koblar A. and Pederson, Mark R. and Singh, D. J. and Fiolhais, Carlos",
    doi = "10.1103/physrevb.46.6671",
    number = "11",
    pages = "6671-6687",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevb.46.6671",
    volume = "46",
    journal = "Phys. Rev. B",
    publisher = "American Physical Society (APS)",
    title = "Atoms, molecules, solids, and surfaces: {Applications} of the generalized gradient approximation for exchange and correlation",
    issn = "0163-1829, 1095-3795",
    year = "1992",
    month = "September"
}

Close

Perdew1992a

John P. Perdew, Yue Wang
Accurate and simple analytic representation of the electron-gas correlation energy
Phys. Rev. B 45, 13244-13249 (1992)
URL: http://dx.doi.org/10.1103/physrevb.45.13244
bibtex

@article{Perdew1992a,
    author = "Perdew, John P. and Wang, Yue",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.45.13244",
    title = "Accurate and simple analytic representation of the electron-gas correlation energy",
    url = "http://dx.doi.org/10.1103/physrevb.45.13244",
    journal = "Phys. Rev. B",
    issn = "0163-1829, 1095-3795",
    number = "23",
    month = "June",
    volume = "45",
    source = "Crossref",
    year = "1992",
    pages = "13244-13249"
}

Close

Perdew1993

John P. Perdew, J. A. Chevary, S. H. Vosko, Koblar A. Jackson, Mark R. Pederson, D. J. Singh, Carlos Fiolhais
Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
Phys. Rev. B 48, 4978-4978 (1993)
URL: http://dx.doi.org/10.1103/physrevb.48.4978.2
bibtex

@article{Perdew1993,
    author = "Perdew, John P. and Chevary, J. A. and Vosko, S. H. and Jackson, Koblar A. and Pederson, Mark R. and Singh, D. J. and Fiolhais, Carlos",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.48.4978.2",
    title = "Erratum: {Atoms,} molecules, solids, and surfaces: {Applications} of the generalized gradient approximation for exchange and correlation",
    url = "http://dx.doi.org/10.1103/physrevb.48.4978.2",
    journal = "Phys. Rev. B",
    issn = "0163-1829, 1095-3795",
    number = "7",
    month = "August",
    volume = "48",
    source = "Crossref",
    year = "1993",
    pages = "4978-4978"
}

Close

Perdew1996

John P. Perdew, Kieron Burke, Matthias Ernzerhof
Generalized Gradient Approximation Made Simple
Phys. Rev. Lett. 77, 3865-3868 (1996)
URL: http://dx.doi.org/10.1103/physrevlett.77.3865
bibtex

@article{Perdew1996,
    author = "Perdew, John P. and Burke, Kieron and Ernzerhof, Matthias",
    doi = "10.1103/physrevlett.77.3865",
    number = "18",
    pages = "3865-3868",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevlett.77.3865",
    volume = "77",
    journal = "Phys. Rev. Lett.",
    publisher = "American Physical Society (APS)",
    title = "Generalized Gradient Approximation Made Simple",
    issn = "0031-9007, 1079-7114",
    year = "1996",
    month = "October"
}

Close

Perdew1997

John P. Perdew, Kieron Burke, Matthias Ernzerhof
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
Phys. Rev. Lett. 78, 1396-1396 (1997)
URL: http://dx.doi.org/10.1103/physrevlett.78.1396
bibtex

@article{Perdew1997,
    author = "Perdew, John P. and Burke, Kieron and Ernzerhof, Matthias",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevlett.78.1396",
    title = "Generalized Gradient Approximation Made Simple {[Phys.} Rev. Lett. 77, 3865 (1996)]",
    url = "http://dx.doi.org/10.1103/physrevlett.78.1396",
    journal = "Phys. Rev. Lett.",
    issn = "0031-9007, 1079-7114",
    number = "7",
    month = "February",
    volume = "78",
    source = "Crossref",
    year = "1997",
    pages = "1396-1396"
}

Close

Perdew2004

John P. Perdew, Jianmin Tao, Viktor N. Staroverov, Gustavo E. Scuseria
Meta-generalized gradient approximation: Explanation of a realistic nonempirical density functional
J. Chem. Phys. 120, 6898-6911 (2004)
URL: http://dx.doi.org/10.1063/1.1665298
bibtex

@article{Perdew2004,
    author = "Perdew, John P. and Tao, Jianmin and Staroverov, Viktor N. and Scuseria, Gustavo E.",
    publisher = "AIP Publishing",
    doi = "10.1063/1.1665298",
    title = "Meta-generalized gradient approximation: {Explanation} of a realistic nonempirical density functional",
    url = "http://dx.doi.org/10.1063/1.1665298",
    journal = "J. Chem. Phys.",
    issn = "0021-9606, 1089-7690",
    number = "15",
    month = "April",
    volume = "120",
    source = "Crossref",
    year = "2004",
    pages = "6898-6911"
}

Close

Perdew2008

John P. Perdew, Adrienn Ruzsinszky, Gábor I. Csonka, Oleg A. Vydrov, Gustavo E. Scuseria, Lucian A. Constantin, Xiaolan Zhou, Kieron Burke
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
Phys. Rev. Lett. 100, 136406 (2008)
URL: http://dx.doi.org/10.1103/physrevlett.100.136406
bibtex

@article{Perdew2008,
    author = "Perdew, John P. and Ruzsinszky, Adrienn and Csonka, Gábor I. and Vydrov, Oleg A. and Scuseria, Gustavo E. and Constantin, Lucian A. and Zhou, Xiaolan and Burke, Kieron",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevlett.100.136406",
    title = "Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces",
    url = "http://dx.doi.org/10.1103/physrevlett.100.136406",
    journal = "Phys. Rev. Lett.",
    issn = "0031-9007, 1079-7114",
    number = "13",
    pages = "136406",
    numpages = "4",
    month = "April",
    volume = "100",
    source = "Crossref",
    year = "2008"
}

Close

Perrot1979

F. Perrot
Gradient correction to the statistical electronic free energy at nonzero temperatures: Application to equation-of-state calculations
Phys. Rev. A 20, 586-594 (1979)
URL: https://doi.org/10.1103/physreva.20.586
bibtex

@article{Perrot1979,
    author = "Perrot, F.",
    doi = "10.1103/physreva.20.586",
    issn = "0556-2791",
    journal = "Phys. Rev. A",
    month = "August",
    number = "2",
    pages = "586-594",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Gradient correction to the statistical electronic free energy at nonzero temperatures: {Application} to equation-of-state calculations",
    url = "https://doi.org/10.1103/physreva.20.586",
    volume = "20",
    year = "1979"
}

Close

Petersilka1996

M. Petersilka, U. J. Gossmann, E. K. U. Gross
Excitation Energies from Time-Dependent Density-Functional Theory
Phys. Rev. Lett. 76, 1212–1215 (1996)
URL: https://link.aps.org/doi/10.1103/PhysRevLett.76.1212
bibtex

@article{Petersilka1996,
    author = "Petersilka, M. and Gossmann, U. J. and Gross, E. K. U.",
    title = "Excitation Energies from Time-Dependent Density-Functional Theory",
    journal = "Phys. Rev. Lett.",
    volume = "76",
    issue = "8",
    pages = "1212--1215",
    numpages = "0",
    year = "1996",
    month = "Feb",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevLett.76.1212",
    url = "https://link.aps.org/doi/10.1103/PhysRevLett.76.1212"
}

Close

Petretto2018

Guido Petretto, Xavier Gonze, Geoffroy Hautier, Gian-Marco Rignanese
Convergence and pitfalls of density functional perturbation theory phonons calculations from a high-throughput perspective
Comput. Mater. Sci. 144, 331-337 (2018)
URL: http://dx.doi.org/10.1016/j.commatsci.2017.12.040
bibtex

@article{Petretto2018,
    author = "Petretto, Guido and Gonze, Xavier and Hautier, Geoffroy and Rignanese, Gian-Marco",
    doi = "10.1016/j.commatsci.2017.12.040",
    pages = "331-337",
    source = "Crossref",
    url = "http://dx.doi.org/10.1016/j.commatsci.2017.12.040",
    volume = "144",
    journal = "Comput. Mater. Sci.",
    publisher = "Elsevier BV",
    title = "Convergence and pitfalls of density functional perturbation theory phonons calculations from a high-throughput perspective",
    issn = "0927-0256",
    year = "2018",
    month = "March"
}

Close

Petretto2018a

Guido Petretto, Shyam Dwaraknath, Henrique P.C. Miranda, Donald Winston, Matteo Giantomassi, Michiel J. van Setten, Xavier Gonze, Kristin A. Persson, Geoffroy Hautier, Gian-Marco Rignanese
High-throughput density-functional perturbation theory phonons for inorganic materials
Sci. Data 5, 180065 (2018)
URL: http://dx.doi.org/10.1038/sdata.2018.65
bibtex

@article{Petretto2018a,
    author = "Petretto, Guido and Dwaraknath, Shyam and P.C. Miranda, Henrique and Winston, Donald and Giantomassi, Matteo and van Setten, Michiel J. and Gonze, Xavier and Persson, Kristin A. and Hautier, Geoffroy and Rignanese, Gian-Marco",
    doi = "10.1038/sdata.2018.65",
    pages = "180065",
    source = "Crossref",
    url = "http://dx.doi.org/10.1038/sdata.2018.65",
    volume = "5",
    journal = "Sci. Data",
    publisher = "Springer Nature",
    title = "High-throughput density-functional perturbation theory phonons for inorganic materials",
    issn = "2052-4463",
    year = "2018",
    month = "May"
}

Close

Petrilli1998

Helena M. Petrilli, Peter E. Bl"{o}chl, Peter Blaha, Karlheinz Schwarz
Electric-field-gradient calculations using the projector augmented wave method
Phys. Rev. B 57, 14690-14697 (1998)
URL: https://doi.org/10.1103/physrevb.57.14690
bibtex

@article{Petrilli1998,
    author = {Petrilli, Helena M. and Bl\"{o}chl, Peter E. and Blaha, Peter and Schwarz, Karlheinz},
    doi = "10.1103/physrevb.57.14690",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "June",
    number = "23",
    pages = "14690-14697",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Electric-field-gradient calculations using the projector augmented wave method",
    url = "https://doi.org/10.1103/physrevb.57.14690",
    volume = "57",
    year = "1998"
}

Close

Peverati2011

Roberto Peverati, Yan Zhao, Donald G. Truhlar
Generalized Gradient Approximation That Recovers the Second-Order Density-Gradient Expansion with Optimized Across-the-Board Performance
J. Phys. Chem. Lett. 2, 1991-1997 (2011)
URL: http://dx.doi.org/10.1021/jz200616w
bibtex

@article{Peverati2011,
    author = "Peverati, Roberto and Zhao, Yan and Truhlar, Donald G.",
    publisher = "American Chemical Society (ACS)",
    doi = "10.1021/jz200616w",
    title = "Generalized Gradient Approximation That Recovers the Second-Order Density-Gradient Expansion with Optimized Across-the-Board Performance",
    url = "http://dx.doi.org/10.1021/jz200616w",
    journal = "J. Phys. Chem. Lett.",
    issn = "1948-7185",
    number = "16",
    month = "July",
    volume = "2",
    source = "Crossref",
    year = "2011",
    pages = "1991-1997"
}

Close

Peverati2011a

Roberto Peverati, Donald G. Truhlar
Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry
J. Chem. Phys. 135, 191102 (2011)
URL: http://dx.doi.org/10.1063/1.3663871
bibtex

@article{Peverati2011a,
    author = "Peverati, Roberto and Truhlar, Donald G.",
    publisher = "AIP Publishing",
    doi = "10.1063/1.3663871",
    title = "Communication: {A} global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry",
    url = "http://dx.doi.org/10.1063/1.3663871",
    journal = "J. Chem. Phys.",
    issn = "0021-9606, 1089-7690",
    number = "19",
    month = "November",
    volume = "135",
    source = "Crossref",
    year = "2011",
    pages = "191102"
}

Close

Philipp1963

H. R. Philipp, H. Ehrenreich
Optical Properties of Semiconductors
Phys. Rev. 129, 1550-1560 (1963)
URL: https://doi.org/10.1103/physrev.129.1550
bibtex

@article{Philipp1963,
    author = "Philipp, H. R. and Ehrenreich, H.",
    title = "Optical Properties of Semiconductors",
    journal = "Phys. Rev.",
    volume = "129",
    pages = "1550-1560",
    year = "1963",
    url = "https://doi.org/10.1103/physrev.129.1550",
    issn = "0031-899X",
    source = "Crossref",
    publisher = "American Physical Society (APS)",
    month = "February",
    doi = "10.1103/physrev.129.1550",
    number = "4"
}

Close

PhysRevB.82.245118

Andrei Malashevich, Ivo Souza
Band theory of spatial dispersion in magnetoelectrics
Phys. Rev. B 82, 245118 (2010)
URL: https://link.aps.org/doi/10.1103/PhysRevB.82.245118
bibtex

@article{PhysRevB.82.245118,
    author = "Malashevich, Andrei and Souza, Ivo",
    title = "Band theory of spatial dispersion in magnetoelectrics",
    journal = "Phys. Rev. B",
    volume = "82",
    issue = "24",
    pages = "245118",
    numpages = "9",
    year = "2010",
    month = "Dec",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.82.245118",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.82.245118"
}

Close

PhysRevLett.131.236203

Matteo Springolo, Miquel Royo, Massimiliano Stengel
In-Plane Flexoelectricity in Two-Dimensional \(D_3d\) Crystals
Phys. Rev. Lett. 131, 236203 (2023)
URL: https://link.aps.org/doi/10.1103/PhysRevLett.131.236203
bibtex

@article{PhysRevLett.131.236203,
    author = "Springolo, Matteo and Royo, Miquel and Stengel, Massimiliano",
    title = "In-Plane Flexoelectricity in Two-Dimensional ${D}\_{3d}$ Crystals",
    journal = "Phys. Rev. Lett.",
    volume = "131",
    issue = "23",
    pages = "236203",
    numpages = "7",
    year = "2023",
    month = "Dec",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevLett.131.236203",
    url = "https://link.aps.org/doi/10.1103/PhysRevLett.131.236203"
}

Close

Pickard2001

Chris J. Pickard, Francesco Mauri
All-electron magnetic response with pseudopotentials: Nmr chemical shifts
Phys. Rev. B 63, 245101 (2001)
URL: https://doi.org/10.1103/physrevb.63.245101
bibtex

@article{Pickard2001,
    author = "Pickard, Chris J. and Mauri, Francesco",
    doi = "10.1103/physrevb.63.245101",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "May",
    number = "24",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "All-electron magnetic response with pseudopotentials: {Nmr} chemical shifts",
    url = "https://doi.org/10.1103/physrevb.63.245101",
    volume = "63",
    year = "2001",
    pages = "245101"
}

Close

Pickett1988

Warren E. Pickett, Henry Krakauer, Philip B. Allen
Smooth Fourier interpolation of periodic functions
Phys. Rev. B 38, 2721-2726 (1988)
URL: https://doi.org/10.1103/physrevb.38.2721
bibtex

@article{Pickett1988,
    author = "Pickett, Warren E. and Krakauer, Henry and Allen, Philip B.",
    doi = "10.1103/physrevb.38.2721",
    issn = "0163-1829",
    journal = "Phys. Rev. B",
    month = "August",
    number = "4",
    pages = "2721-2726",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Smooth {Fourier} interpolation of periodic functions",
    url = "https://doi.org/10.1103/physrevb.38.2721",
    volume = "38",
    year = "1988"
}

Close

Pickett1998

W. E. Pickett, S. C. Erwin, E. C. Ethridge
Reformulation of the \(LDA+U\) method for a local-orbital basis
Phys. Rev. B 58, 1201–1209 (1998)
URL: https://link.aps.org/doi/10.1103/PhysRevB.58.1201
bibtex

@article{Pickett1998,
    author = "Pickett, W. E. and Erwin, S. C. and Ethridge, E. C.",
    title = "Reformulation of the ${LDA}+U$ method for a local-orbital basis",
    journal = "Phys. Rev. B",
    volume = "58",
    issue = "3",
    pages = "1201--1209",
    numpages = "0",
    year = "1998",
    month = "Jul",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.58.1201",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.58.1201"
}

Close

Pizzi_2020

Giovanni Pizzi, Valerio Vitale, Ryotaro Arita, Stefan Bl"{u}gel, Frank Freimuth, Guillaume Géranton, Marco Gibertini, Dominik Gresch, Charles Johnson, Takashi Koretsune, Julen Ibañez-Azpiroz, Hyungjun Lee, Jae-Mo Lihm, Daniel Marchand, Antimo Marrazzo, Yuriy Mokrousov, Jamal I Mustafa, Yoshiro Nohara, Yusuke Nomura, Lorenzo Paulatto, Samuel Poncé, Thomas Ponweiser, Junfeng Qiao, Florian Th"{o}le, Stepan S Tsirkin, Małgorzata Wierzbowska, Nicola Marzari, David Vanderbilt, Ivo Souza, Arash A Mostofi, Jonathan R Yates
Wannier90 as a community code: new features and applications
J. Phys.: Condens. Matter 32, 165902 (2020)
URL: https://dx.doi.org/10.1088/1361-648X/ab51ff
bibtex

@article{Pizzi_2020,
    author = {Pizzi, Giovanni and Vitale, Valerio and Arita, Ryotaro and Bl\"{u}gel, Stefan and Freimuth, Frank and Géranton, Guillaume and Gibertini, Marco and Gresch, Dominik and Johnson, Charles and Koretsune, Takashi and Ibañez-Azpiroz, Julen and Lee, Hyungjun and Lihm, Jae-Mo and Marchand, Daniel and Marrazzo, Antimo and Mokrousov, Yuriy and Mustafa, Jamal I and Nohara, Yoshiro and Nomura, Yusuke and Paulatto, Lorenzo and Poncé, Samuel and Ponweiser, Thomas and Qiao, Junfeng and Th\"{o}le, Florian and Tsirkin, Stepan S and Wierzbowska, Małgorzata and Marzari, Nicola and Vanderbilt, David and Souza, Ivo and Mostofi, Arash A and Yates, Jonathan R},
    doi = "10.1088/1361-648X/ab51ff",
    url = "https://dx.doi.org/10.1088/1361-648X/ab51ff",
    year = "2020",
    month = "jan",
    publisher = "IOP Publishing",
    volume = "32",
    number = "16",
    pages = "165902",
    title = "Wannier90 as a community code: new features and applications",
    journal = "J. Phys.: Condens. Matter"
}

Close

Ponce2014

S. Poncé, G. Antonius, P. Boulanger, E. Cannuccia, A. Marini, M. Côté, X. Gonze
Verification of first-principles codes: Comparison of total energies, phonon frequencies, electron–phonon coupling and zero-point motion correction to the gap between ABINIT and QE/Yambo
Comput. Mater. Sci. 83, 341-348 (2014)
URL: https://doi.org/10.1016/j.commatsci.2013.11.031
bibtex

@article{Ponce2014,
    author = "Poncé, S. and Antonius, G. and Boulanger, P. and Cannuccia, E. and Marini, A. and Côté, M. and Gonze, X.",
    doi = "10.1016/j.commatsci.2013.11.031",
    issn = "0927-0256",
    journal = "Comput. Mater. Sci.",
    month = "February",
    pages = "341-348",
    publisher = "Elsevier BV",
    source = "Crossref",
    title = "Verification of first-principles codes: {Comparison} of total energies, phonon frequencies, electron–phonon coupling and zero-point motion correction to the gap between {ABINIT} and {QE/Yambo}",
    url = "https://doi.org/10.1016/j.commatsci.2013.11.031",
    volume = "83",
    year = "2014"
}

Close

Ponce2014a

S. Poncé, G. Antonius, Y. Gillet, P. Boulanger, J. Laflamme Janssen, A. Marini, M. Côté, X. Gonze
Temperature dependence of electronic eigenenergies in the adiabatic harmonic approximation
Phys. Rev. B 90, 214304 (2014)
URL: https://doi.org/10.1103/physrevb.90.214304
bibtex

@article{Ponce2014a,
    author = "Poncé, S. and Antonius, G. and Gillet, Y. and Boulanger, P. and Laflamme Janssen, J. and Marini, A. and Côté, M. and Gonze, X.",
    doi = "10.1103/physrevb.90.214304",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "December",
    number = "21",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Temperature dependence of electronic eigenenergies in the adiabatic harmonic approximation",
    url = "https://doi.org/10.1103/physrevb.90.214304",
    volume = "90",
    year = "2014",
    pages = "214304"
}

Close

Ponce2015

S. Poncé, Y. Gillet, J. Laflamme Janssen, A. Marini, M. Verstraete, X. Gonze
Temperature dependence of the electronic structure of semiconductors and insulators
J. Chem. Phys. 143, 102813 (2015)
URL: https://doi.org/10.1063/1.4927081
bibtex

@article{Ponce2015,
    author = "Poncé, S. and Gillet, Y. and Laflamme Janssen, J. and Marini, A. and Verstraete, M. and Gonze, X.",
    doi = "10.1063/1.4927081",
    issn = "0021-9606, 1089-7690",
    journal = "J. Chem. Phys.",
    month = "September",
    number = "10",
    pages = "102813",
    publisher = "AIP Publishing",
    source = "Crossref",
    title = "Temperature dependence of the electronic structure of semiconductors and insulators",
    url = "https://doi.org/10.1063/1.4927081",
    volume = "143",
    year = "2015"
}

Close

Ponce2020

Samuel Ponc{'{e}}, Wenbin Li, Sven Reichardt, Feliciano Giustino
First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials
Reports on Progress in Physics 83, 036501 (2020)
URL: https://doi.org/10.1088%2F1361-6633%2Fab6a43
bibtex

@article{Ponce2020,
    author = "Ponc{\'{e}}, Samuel and Li, Wenbin and Reichardt, Sven and Giustino, Feliciano",
    doi = "10.1088/1361-6633/ab6a43",
    url = "https://doi.org/10.1088\%2F1361-6633\%2Fab6a43",
    year = "2020",
    month = "feb",
    publisher = "{IOP} Publishing",
    volume = "83",
    number = "3",
    pages = "036501",
    title = "First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials",
    journal = "Reports on Progress in Physics"
}

Close

Ponce2021

Samuel Poncé, Francesco Macheda, Elena Roxana Margine, Nicola Marzari, Nicola Bonini, Feliciano Giustino
First-principles predictions of Hall and drift mobilities in semiconductors
Phys. Rev. Res. 3, 043022 (2021)
URL: http://dx.doi.org/10.1103/PhysRevResearch.3.043022
bibtex

@article{Ponce2021,
    author = "Poncé, Samuel and Macheda, Francesco and Margine, Elena Roxana and Marzari, Nicola and Bonini, Nicola and Giustino, Feliciano",
    title = "First-principles predictions of Hall and drift mobilities in semiconductors",
    volume = "3",
    ISSN = "2643-1564",
    url = "http://dx.doi.org/10.1103/PhysRevResearch.3.043022",
    DOI = "10.1103/physrevresearch.3.043022",
    number = "4",
    journal = "Phys. Rev. Res.",
    pages = "043022",
    numpages = "36",
    publisher = "American Physical Society (APS)",
    year = "2021",
    month = "October"
}

Close

Ponce2023

Samuel Poncé, Miquel Royo, Massimiliano Stengel, Nicola Marzari, Marco Gibertini
Long-range electrostatic contribution to electron-phonon couplings and mobilities of two-dimensional and bulk materials
Phys. Rev. B 107, 155424 (2023)
URL: http://dx.doi.org/10.1103/PhysRevB.107.155424
bibtex

@article{Ponce2023,
    author = "Poncé, Samuel and Royo, Miquel and Stengel, Massimiliano and Marzari, Nicola and Gibertini, Marco",
    title = "Long-range electrostatic contribution to electron-phonon couplings and mobilities of two-dimensional and bulk materials",
    volume = "107",
    ISSN = "2469-9969",
    url = "http://dx.doi.org/10.1103/PhysRevB.107.155424",
    pages = "155424",
    number = "15",
    journal = "Phys. Rev. B",
    publisher = "American Physical Society (APS)",
    year = "2023",
    month = "April"
}

Close

Popescu2010

Voicu Popescu, Alex Zunger
Effective Band Structure of Random Alloys
Phys. Rev. Lett. 104, 236403 (2010)
URL: https://doi.org/10.1103/physrevlett.104.236403
bibtex

@article{Popescu2010,
    author = "Popescu, Voicu and Zunger, Alex",
    doi = "10.1103/physrevlett.104.236403",
    issn = "0031-9007, 1079-7114",
    journal = "Phys. Rev. Lett.",
    month = "June",
    number = "23",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Effective Band Structure of Random Alloys",
    url = "https://doi.org/10.1103/physrevlett.104.236403",
    volume = "104",
    year = "2010",
    pages = "236403"
}

Close

Popescu2012

Voicu Popescu, Alex Zunger
Extracting E versus k⃗ effective band structure from supercell calculations on alloys and impurities
Phys. Rev. B 85, 085201 (2012)
URL: https://doi.org/10.1103/physrevb.85.085201
bibtex

@article{Popescu2012,
    author = "Popescu, Voicu and Zunger, Alex",
    doi = "10.1103/physrevb.85.085201",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "February",
    number = "8",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Extracting E versus k⃗ effective band structure from supercell calculations on alloys and impurities",
    url = "https://doi.org/10.1103/physrevb.85.085201",
    volume = "85",
    year = "2012",
    pages = "085201"
}

Close

Pouillon2011

Yann Pouillon, Jean-Michel Beuken, Thierry Deutsch, Marc Torrent, Xavier Gonze
Organizing Software Growth and Distributed Development: The Case of Abinit
Comput. Sci. Eng. 13, 62-69 (2011)
URL: https://doi.org/10.1109/mcse.2011.13
bibtex

@article{Pouillon2011,
    author = "Pouillon, Yann and Beuken, Jean-Michel and Deutsch, Thierry and Torrent, Marc and Gonze, Xavier",
    doi = "10.1109/mcse.2011.13",
    issn = "1521-9615",
    journal = "Comput. Sci. Eng.",
    month = "January",
    number = "1",
    pages = "62-69",
    publisher = "Institute of Electrical and Electronics Engineers (IEEE)",
    source = "Crossref",
    title = "Organizing Software Growth and Distributed Development: {The} Case of Abinit",
    url = "https://doi.org/10.1109/mcse.2011.13",
    volume = "13",
    year = "2011"
}

Close

Prandini2018

Gianluca Prandini, Antimo Marrazzo, Ivano E Castelli, Nicolas Mounet, Nicola Marzari
Precision and efficiency in solid-state pseudopotential calculations
npj Comput. Mater. 4, 72 (2018)

bibtex

@article{Prandini2018,
    author = "Prandini, Gianluca and Marrazzo, Antimo and Castelli, Ivano E and Mounet, Nicolas and Marzari, Nicola",
    title = "Precision and efficiency in solid-state pseudopotential calculations",
    journal = "npj Comput. Mater.",
    volume = "4",
    number = "1",
    pages = "72",
    year = "2018",
    publisher = "Nature Publishing Group UK London"
}

Close

Profeta2003

Mickael Profeta, Francesco Mauri, Chris J. Pickard
Accurate First Principles Prediction of \(^1\)\(^7\)O NMR Parameters in SiO\(_2\) : Assignment of the Zeolite Ferrierite Spectrum
J. Am. Chem. Soc. 125, 541-548 (2003)
URL: https://doi.org/10.1021/ja027124r
bibtex

@article{Profeta2003,
    author = "Profeta, Mickael and Mauri, Francesco and Pickard, Chris J.",
    doi = "9.1021/ja027124r",
    issn = "0002-7863, 1520-5126",
    journal = "J. Am. Chem. Soc.",
    month = "January",
    number = "2",
    pages = "541-548",
    publisher = "American Chemical Society (ACS)",
    source = "Crossref",
    title = "Accurate First Principles Prediction of $^1$$^7$O NMR Parameters in SiO$\_2$ : Assignment of the Zeolite Ferrierite Spectrum",
    url = "https://doi.org/10.1021/ja027124r",
    volume = "125",
    year = "2003"
}

Close

Prokhorenko2018

S. Prokhorenko, K. Kalke, Y. Nahas, L. Bellaiche
Large scale hybrid Monte Carlo simulations for structure and property prediction
npj Comput. Mater. 4, 80 (2018)
URL: https://doi.org/10.1038/s41524-018-0137-0
bibtex

@article{Prokhorenko2018,
    author = "Prokhorenko, S. and Kalke, K. and Nahas, Y. and Bellaiche, L.",
    title = "Large scale hybrid Monte Carlo simulations for structure and property prediction",
    journal = "npj Comput. Mater.",
    year = "2018",
    pages = "80",
    volume = "4",
    url = "https://doi.org/10.1038/s41524-018-0137-0"
}

Close

Proynov1994

Emil I. Proynov, Dennis R. Salahub
Simple but efficient correlation functional from a model pair-correlation function
Phys. Rev. B 49, 7874-7886 (1994)
URL: http://dx.doi.org/10.1103/physrevb.49.7874
bibtex

@article{Proynov1994,
    author = "Proynov, Emil I. and Salahub, Dennis R.",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.49.7874",
    title = "Simple but efficient correlation functional from a model pair-correlation function",
    url = "http://dx.doi.org/10.1103/physrevb.49.7874",
    journal = "Phys. Rev. B",
    issn = "0163-1829, 1095-3795",
    number = "12",
    month = "March",
    volume = "49",
    source = "Crossref",
    year = "1994",
    pages = "7874-7886"
}

Close

Puska1994

M. J. Puska, R. M. Nieminen
Theory of positrons in solids and on solid surfaces
Rev. Mod. Phys. 66, 841-897 (1994)
URL: https://doi.org/10.1103/revmodphys.66.841
bibtex

@article{Puska1994,
    author = "Puska, M. J. and Nieminen, R. M.",
    doi = "10.1103/revmodphys.66.841",
    issn = "0034-6861, 1539-0756",
    journal = "Rev. Mod. Phys.",
    month = "July",
    number = "3",
    pages = "841-897",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Theory of positrons in solids and on solid surfaces",
    url = "https://doi.org/10.1103/revmodphys.66.841",
    volume = "66",
    year = "1994"
}

Close

Puska1995

M. J. Puska, Ari P. Seitsonen, R. M. Nieminen
Electron-positron Car-Parrinello methods: Self-consistent treatment of charge densities and ionic relaxations
Phys. Rev. B 52, 10947-10961 (1995)
URL: https://doi.org/10.1103/physrevb.52.10947
bibtex

@article{Puska1995,
    author = "Puska, M. J. and Seitsonen, Ari P. and Nieminen, R. M.",
    doi = "10.1103/physrevb.52.10947",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "October",
    number = "15",
    pages = "10947-10961",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Electron-positron Car-Parrinello methods: {{Self}-consistent} treatment of charge densities and ionic relaxations",
    url = "https://doi.org/10.1103/physrevb.52.10947",
    volume = "52",
    year = "1995"
}

Close

Pyykko2008

Pekka Pyykk"{o}
Year-2008 nuclear quadrupole moments
Mol. Phys. 106, 1965-1974 (2008)
URL: https://doi.org/10.1080/00268970802018367
bibtex

@article{Pyykko2008,
    author = {Pyykk\"{o}, Pekka},
    title = "Year-2008 nuclear quadrupole moments",
    journal = "Mol. Phys.",
    year = "2008",
    volume = "106",
    pages = "1965-1974",
    publisher = "Informa UK Limited",
    number = "16-18",
    month = "August",
    doi = "10.1080/00268970802018367",
    source = "Crossref",
    url = "https://doi.org/10.1080/00268970802018367",
    issn = "0026-8976, 1362-3028"
}

Close

Qian2013

Guang-Rui Qian, Xiao Dong, Xiang-Feng Zhou, Yongjun Tian, Artem R. Oganov, Hui-Tian Wang
Variable cell nudged elastic band method for studying solid–solid structural phase transitions
Comput. Phys. Commun. 184, 2111-2118 (2013)
URL: https://www.sciencedirect.com/science/article/pii/S0010465513001392
bibtex

@article{Qian2013,
    author = "Qian, Guang-Rui and Dong, Xiao and Zhou, Xiang-Feng and Tian, Yongjun and Oganov, Artem R. and Wang, Hui-Tian",
    doi = "https://doi.org/10.1016/j.cpc.2013.04.004",
    issn = "0010-4655",
    journal = "Comput. Phys. Commun.",
    month = "September",
    number = "9",
    pages = "2111-2118",
    publisher = "Elsevier BV",
    source = "Crossref",
    title = "Variable cell nudged elastic band method for studying solid–solid structural phase transitions",
    url = "https://www.sciencedirect.com/science/article/pii/S0010465513001392",
    volume = "184",
    year = "2013"
}

Close

Quigley2004

D. Quigley, M. I. J. Probert
Langevin dynamics in constant pressure extended systems
J. Chem. Phys. 120, 11432-11441 (2004)
URL: https://doi.org/10.1063/1.1755657
bibtex

@article{Quigley2004,
    author = "Quigley, D. and Probert, M. I. J.",
    title = "Langevin dynamics in constant pressure extended systems",
    journal = "J. Chem. Phys.",
    volume = "120",
    number = "24",
    pages = "11432-11441",
    year = "2004",
    doi = "10.1063/1.1755657",
    URL = "https://doi.org/10.1063/1.1755657"
}

Close

Quigley2005

D. Quigley, M.I.J. Probert
Constant pressure Langevin dynamics: theory and application
Comput. Phys. Commun. 169, 322 - 325 (2005)
URL: http://www.sciencedirect.com/science/article/pii/S0010465505001694
bibtex

@article{Quigley2005,
    author = "Quigley, D. and Probert, M.I.J.",
    title = "Constant pressure Langevin dynamics: theory and application",
    journal = "Comput. Phys. Commun.",
    volume = "169",
    number = "1",
    pages = "322 - 325",
    year = "2005",
    note = "Proceedings of the Europhysics Conference on Computational Physics 2004",
    issn = "0010-4655",
    doi = "https://doi.org/10.1016/j.cpc.2005.03.072",
    url = "http://www.sciencedirect.com/science/article/pii/S0010465505001694"
}

Close

Rabe1995

K. M. Rabe, U. V. Waghmare
Localized basis for effective lattice Hamiltonians: Lattice Wannier functions
Phys. Rev. B 52, 13236–13246 (1995)
URL: https://link.aps.org/doi/10.1103/PhysRevB.52.13236
bibtex

@article{Rabe1995,
    author = "Rabe, K. M. and Waghmare, U. V.",
    title = "{Localized basis for effective lattice Hamiltonians: Lattice Wannier functions}",
    journal = "Phys. Rev. B",
    volume = "52",
    issue = "18",
    pages = "13236--13246",
    numpages = "0",
    year = "1995",
    month = "Nov",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.52.13236",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.52.13236"
}

Close

Ragot2004

Sébastien Ragot, Pietro Cortona
Correlation energy of many-electron systems: A modified Colle–Salvetti approach
J. Chem. Phys. 121, 7671 (2004)
URL: http://dx.doi.org/10.1063/1.1792153
bibtex

@article{Ragot2004,
    author = "Ragot, Sébastien and Cortona, Pietro",
    publisher = "AIP Publishing",
    doi = "10.1063/1.1792153",
    title = "Correlation energy of many-electron systems: {A} modified Colle--Salvetti approach",
    url = "http://dx.doi.org/10.1063/1.1792153",
    journal = "J. Chem. Phys.",
    issn = "0021-9606",
    number = "16",
    volume = "121",
    source = "Crossref",
    year = "2004",
    pages = "7671"
}

Close

Rangel2016

T. Rangel, D. Caliste, L. Genovese, M. Torrent
A wavelet-based Projector Augmented-Wave (PAW) method: Reaching frozen-core all-electron precision with a systematic, adaptive and localized wavelet basis set
Comput. Phys. Commun. 208, 1-8 (2016)
URL: https://doi.org/10.1016/j.cpc.2016.06.012
bibtex

@article{Rangel2016,
    author = "Rangel, T. and Caliste, D. and Genovese, L. and Torrent, M.",
    doi = "10.1016/j.cpc.2016.06.012",
    issn = "0010-4655",
    journal = "Comput. Phys. Commun.",
    month = "November",
    pages = "1-8",
    publisher = "Elsevier BV",
    source = "Crossref",
    title = "A wavelet-based Projector Augmented-Wave {(PAW)} method: {Reaching} frozen-core all-electron precision with a systematic, adaptive and localized wavelet basis set",
    url = "https://doi.org/10.1016/j.cpc.2016.06.012",
    volume = "208",
    year = "2016"
}

Close

Rangel2020

Tonatiuh Rangel, Mauro Del Ben, Daniele Varsano, Gabriel Antonius, Fabien Bruneval, Felipe H. da Jornada, Michiel J. van Setten, Okan K. Orhan, David D. O’Regan, Andrew Canning, Andrea Ferretti, Andrea Marini, Gian-Marco Rignanese, Jack Deslippe, Steven G. Louie, Jeffrey B. Neaton
Reproducibility in G0W0 calculations for solids
Comput. Phys. Commun. 255, 107242 (2020)

bibtex

@article{Rangel2020,
    author = "Rangel, Tonatiuh and Ben, Mauro Del and Varsano, Daniele and Antonius, Gabriel and Bruneval, Fabien and da Jornada, Felipe H. and van Setten, Michiel J. and Orhan, Okan K. and O'Regan, David D. and Canning, Andrew and Ferretti, Andrea and Marini, Andrea and Rignanese, Gian-Marco and Deslippe, Jack and Louie, Steven G. and Neaton, Jeffrey B.",
    journal = "Comput. Phys. Commun.",
    pages = "107242",
    title = "Reproducibility in G0W0 calculations for solids",
    volume = "255",
    year = "2020"
}

Close

Rappe1990

Andrew M. Rappe, Karin M. Rabe, Efthimios Kaxiras, J. D. Joannopoulos
Optimized pseudopotentials
Phys. Rev. B 41, 1227-1230 (1990)
URL: https://doi.org/10.1103/physrevb.41.1227
bibtex

@article{Rappe1990,
    author = "Rappe, Andrew M. and Rabe, Karin M. and Kaxiras, Efthimios and Joannopoulos, J. D.",
    doi = "10.1103/physrevb.41.1227",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "January",
    number = "2",
    pages = "1227-1230",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Optimized pseudopotentials",
    url = "https://doi.org/10.1103/physrevb.41.1227",
    volume = "41",
    year = "1990"
}

Close

Rasanen2010

E. R"{a}s"{a}nen, S. Pittalis, C. R. Proetto
Universal correction for the Becke–Johnson exchange potential
J. Chem. Phys. 132, 044112 (2010)
URL: http://dx.doi.org/10.1063/1.3300063
bibtex

@article{Rasanen2010,
    author = {R\"{a}s\"{a}nen, E. and Pittalis, S. and Proetto, C. R.},
    publisher = "AIP Publishing",
    doi = "10.1063/1.3300063",
    title = "Universal correction for the Becke--{Johnson} exchange potential",
    url = "http://dx.doi.org/10.1063/1.3300063",
    journal = "J. Chem. Phys.",
    issn = "0021-9606, 1089-7690",
    number = "4",
    month = "January",
    volume = "132",
    source = "Crossref",
    year = "2010",
    pages = "044112"
}

Close

Rauch2011

Christian Rauch, Ilja Makkonen, Filip Tuomisto
Identifying vacancy complexes in compound semiconductors with positron annihilation spectroscopy: A case study of InN
Phys. Rev. B 84, 125201 (2011)
URL: https://doi.org/10.1103/physrevb.84.125201
bibtex

@article{Rauch2011,
    author = "Rauch, Christian and Makkonen, Ilja and Tuomisto, Filip",
    doi = "10.1103/physrevb.84.125201",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "September",
    number = "12",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Identifying vacancy complexes in compound semiconductors with positron annihilation spectroscopy: {A} case study of {InN}",
    url = "https://doi.org/10.1103/physrevb.84.125201",
    volume = "84",
    year = "2011",
    pages = "125201"
}

Close

Reckien2012

Werner Reckien, Florian Janetzko, Michael F. Peintinger, Thomas Bredow
Implementation of Empirical Dispersion Corrections to Density Functional Theory for Periodic Systems
J. Comp. Chem. 33, 2023 (2012)

bibtex

@article{Reckien2012,
    Author = "Reckien, Werner and Janetzko, Florian and Peintinger, Michael F. and Bredow, Thomas",
    Journal = "J. Comp. Chem.",
    Pages = "2023",
    Title = "Implementation of Empirical Dispersion Corrections to Density Functional Theory for Periodic Systems",
    Volume = "33",
    Year = "2012"
}

Close

Resta1994

Raffaele Resta
Macroscopic polarization in crystalline dielectrics: The geometric phase approach
Rev. Mod. Phys. 66, 899-915 (1994)
URL: https://doi.org/10.1103/revmodphys.66.899
bibtex

@article{Resta1994,
    author = "Resta, Raffaele",
    doi = "10.1103/revmodphys.66.899",
    issn = "0034-6861, 1539-0756",
    journal = "Rev. Mod. Phys.",
    month = "July",
    number = "3",
    pages = "899-915",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Macroscopic polarization in crystalline dielectrics: {The} geometric phase approach",
    url = "https://doi.org/10.1103/revmodphys.66.899",
    volume = "66",
    year = "1994"
}

Close

Restrepo2009

O. D. Restrepo, K. Varga, S. T. Pantelides
First-principles calculations of electron mobilities in silicon: Phonon and Coulomb scattering
Appl. Phys. Lett. 94, 212103 (2009)
URL: https://doi.org/10.1063/1.3147189
bibtex

@article{Restrepo2009,
    author = "Restrepo, O. D. and Varga, K. and Pantelides, S. T.",
    doi = "10.1063/1.3147189",
    issn = "0003-6951, 1077-3118",
    journal = "Appl. Phys. Lett.",
    month = "May",
    number = "21",
    pages = "212103",
    publisher = "AIP Publishing",
    source = "Crossref",
    title = "First-principles calculations of electron mobilities in silicon: {Phonon} and Coulomb scattering",
    url = "https://doi.org/10.1063/1.3147189",
    volume = "94",
    year = "2009"
}

Close

RevModPhys.68.13

Antoine Georges, Gabriel Kotliar, Werner Krauth, Marcelo J. Rozenberg
Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions
Rev. Mod. Phys. 68, 13–125 (1996)
URL: https://link.aps.org/doi/10.1103/RevModPhys.68.13
bibtex

@article{RevModPhys.68.13,
    author = "Georges, Antoine and Kotliar, Gabriel and Krauth, Werner and Rozenberg, Marcelo J.",
    title = "Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions",
    journal = "Rev. Mod. Phys.",
    volume = "68",
    issue = "1",
    pages = "13--125",
    numpages = "0",
    year = "1996",
    month = "Jan",
    publisher = "American Physical Society",
    doi = "10.1103/RevModPhys.68.13",
    url = "https://link.aps.org/doi/10.1103/RevModPhys.68.13"
}

Close

Ricci2019

Fabio Ricci, Sergei Prokhorenko, Marc Torrent, Matthieu J. Verstraete, Eric Bousquet
Density functional perturbation theory within noncollinear magnetism
Phys. Rev. B 99, 184404 (2019)
URL: https://link.aps.org/doi/10.1103/PhysRevB.99.184404
bibtex

@article{Ricci2019,
    author = "Ricci, Fabio and Prokhorenko, Sergei and Torrent, Marc and Verstraete, Matthieu J. and Bousquet, Eric",
    title = "Density functional perturbation theory within noncollinear magnetism",
    journal = "Phys. Rev. B",
    volume = "99",
    issue = "18",
    pages = "184404",
    numpages = "11",
    year = "2019",
    month = "May",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.99.184404",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.99.184404"
}

Close

Richard2023

P. Richard, A. Castellano, R. B'ejaud, L. Baguet, J. Bouchet, G. Geneste, F. Bottin
Ab Initio Phase Diagram of Gold in Extreme Conditions
Phys. Rev. Lett. 131, 206101 (2023)
URL: https://link.aps.org/doi/10.1103/PhysRevLett.131.206101
bibtex

@article{Richard2023,
    author = "Richard, P. and Castellano, A. and B\'ejaud, R. and Baguet, L. and Bouchet, J. and Geneste, G. and Bottin, F.",
    title = "Ab Initio Phase Diagram of Gold in Extreme Conditions",
    journal = "Phys. Rev. Lett.",
    volume = "131",
    issue = "20",
    pages = "206101",
    numpages = "6",
    year = "2023",
    month = "Nov",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevLett.131.206101",
    url = "https://link.aps.org/doi/10.1103/PhysRevLett.131.206101"
}

Close

Rieger1999

Martin M. Rieger, L. Steinbeck, I.D. White, H.N. Rojas, R.W. Godby
The GW space-time method for the self-energy of large systems
Comput. Phys. Commun. 117, 211-228 (1999)
URL: https://doi.org/10.1016/s0010-4655(98)00174-x
bibtex

@article{Rieger1999,
    author = "Rieger, Martin M. and Steinbeck, L. and White, I.D. and Rojas, H.N. and Godby, R.W.",
    doi = "10.1016/s0010-4655(98)00174-x",
    issn = "0010-4655",
    journal = "Comput. Phys. Commun.",
    month = "March",
    number = "3",
    pages = "211-228",
    publisher = "Elsevier BV",
    source = "Crossref",
    title = "The {GW} space-time method for the self-energy of large systems",
    url = "https://doi.org/10.1016/s0010-4655(98)00174-x",
    volume = "117",
    year = "1999"
}

Close

Rigamonti2015

Santiago Rigamonti, Silvana Botti, Val'erie Veniard, Claudia Draxl, Lucia Reining, Francesco Sottile
Estimating Excitonic Effects in the Absorption Spectra of Solids: Problems and Insight from a Guided Iteration Scheme
Phys. Rev. Lett. 114, 146402 (2015)
URL: https://link.aps.org/doi/10.1103/PhysRevLett.114.146402
bibtex

@article{Rigamonti2015,
    author = "Rigamonti, Santiago and Botti, Silvana and Veniard, Val\'erie and Draxl, Claudia and Reining, Lucia and Sottile, Francesco",
    title = "Estimating Excitonic Effects in the Absorption Spectra of Solids: Problems and Insight from a Guided Iteration Scheme",
    journal = "Phys. Rev. Lett.",
    volume = "114",
    issue = "14",
    pages = "146402",
    numpages = "5",
    year = "2015",
    month = "Apr",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevLett.114.146402",
    url = "https://link.aps.org/doi/10.1103/PhysRevLett.114.146402"
}

Close

Rocca2008

Dario Rocca, Ralph Gebauer, Yousef Saad, Stefano Baroni
Turbo charging time-dependent density-functional theory with Lanczos chains
J. Chem. Phys. 128, 154105 (2008)
URL: http://dx.doi.org/10.1063/1.2899649
bibtex

@article{Rocca2008,
    author = "Rocca, Dario and Gebauer, Ralph and Saad, Yousef and Baroni, Stefano",
    doi = "10.1063/1.2899649",
    number = "15",
    pages = "154105",
    source = "Crossref",
    url = "http://dx.doi.org/10.1063/1.2899649",
    volume = "128",
    journal = "J. Chem. Phys.",
    publisher = "AIP Publishing",
    title = "Turbo charging time-dependent density-functional theory with Lanczos chains",
    issn = "0021-9606, 1089-7690",
    year = "2008",
    month = "April"
}

Close

RodriguesPela2021

Ronaldo Rodrigues Pela, Claudia Draxl
All-electron full-potential implementation of real-time TDDFT in exciting
Electron. Struct. 3, 037001 (2021)
URL: https://doi.org/10.1088/2516-1075/ac0c26
bibtex

@article{RodriguesPela2021,
    author = "Rodrigues Pela, Ronaldo and Draxl, Claudia",
    title = "All-electron full-potential implementation of real-time {TDDFT} in exciting",
    journal = "Electron. Struct.",
    volume = "3",
    number = "3",
    pages = "037001",
    year = "2021",
    doi = "10.1088/2516-1075/ac0c26",
    url = "https://doi.org/10.1088/2516-1075/ac0c26"
}

Close

Rohlfing2000

Michael Rohlfing, Steven G. Louie
Electron-hole excitations and optical spectra from first principles
Phys. Rev. B 62, 4927-4944 (2000)
URL: https://doi.org/10.1103/physrevb.62.4927
bibtex

@article{Rohlfing2000,
    author = "Rohlfing, Michael and Louie, Steven G.",
    doi = "10.1103/physrevb.62.4927",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "August",
    number = "8",
    pages = "4927-4944",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Electron-hole excitations and optical spectra from first principles",
    url = "https://doi.org/10.1103/physrevb.62.4927",
    volume = "62",
    year = "2000"
}

Close

Rojas1995

H. N. Rojas, R. W. Godby, R. J. Needs
Space-Time Method for Ab Initio Calculations of Self-Energies and Dielectric Response Functions of Solids
Phys. Rev. Lett. 74, 1827–1830 (1995)
URL: https://link.aps.org/doi/10.1103/PhysRevLett.74.1827
bibtex

@article{Rojas1995,
    author = "Rojas, H. N. and Godby, R. W. and Needs, R. J.",
    title = "Space-Time Method for Ab Initio Calculations of Self-Energies and Dielectric Response Functions of Solids",
    journal = "Phys. Rev. Lett.",
    volume = "74",
    issue = "10",
    pages = "1827--1830",
    numpages = "0",
    year = "1995",
    month = "Mar",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevLett.74.1827",
    url = "https://link.aps.org/doi/10.1103/PhysRevLett.74.1827"
}

Close

Romanperez2009

Guillermo Román-Pérez, José M. Soler
Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes
Phys. Rev. Lett. 103, 096102 (2009)
URL: https://doi.org/10.1103/physrevlett.103.096102
bibtex

@article{Romanperez2009,
    author = "Román-Pérez, Guillermo and Soler, José M.",
    doi = "10.1103/physrevlett.103.096102",
    issn = "0031-9007, 1079-7114",
    journal = "Phys. Rev. Lett.",
    month = "August",
    number = "9",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Efficient Implementation of a van der Waals Density Functional: {Application} to Double-Wall Carbon Nanotubes",
    url = "https://doi.org/10.1103/physrevlett.103.096102",
    volume = "103",
    year = "2009",
    pages = "096102"
}

Close

Romero2020

Aldo H. Romero, Douglas C. Allan, Bernard Amadon, Gabriel Antonius, Thomas Applencourt, Lucas Baguet, Jordan Bieder, Fran{\c c}ois Bottin, Johann Bouchet, Eric Bousquet, Fabien Bruneval, Guillaume Brunin, Damien Caliste, Michel C{^o}t{'e}, Jules Denier, Cyrus Dreyer, Philippe Ghosez, Matteo Giantomassi, Yannick Gillet, Olivier Gingras, Donald R. Hamann, Geoffroy Hautier, Fran{\c c}ois Jollet, G{'e}rald Jomard, Alexandre Martin, Henrique P. C. Miranda, Francesco Naccarato, Guido Petretto, Nicholas A. Pike, Valentin Planes, Sergei Prokhorenko, Tonatiuh Rangel, Fabio Ricci, Gian-Marco Rignanese, Miquel Royo, Massimiliano Stengel, Marc Torrent, Michiel J. van Setten, Benoit Van Troeye, Matthieu J. Verstraete, Julia Wiktor, Josef W. Zwanziger, Xavier Gonze
ABINIT: Overview, and focus on selected capabilities
J. Chem. Phys. 152, 124102 (2020)
URL: https://aip.scitation.org/doi/10.1063/1.5144261
bibtex

@article{Romero2020,
    Author = "Romero, Aldo H. and Allan, Douglas C. and Amadon, Bernard and Antonius, Gabriel and Applencourt, Thomas and Baguet, Lucas and Bieder, Jordan and Bottin, Fran{\c c}ois and Bouchet, Johann and Bousquet, Eric and Bruneval, Fabien and Brunin, Guillaume and Caliste, Damien and C{\^o}t{\'e}, Michel and Denier, Jules and Dreyer, Cyrus and Ghosez, Philippe and Giantomassi, Matteo and Gillet, Yannick and Gingras, Olivier and Hamann, Donald R. and Hautier, Geoffroy and Jollet, Fran{\c c}ois and Jomard, G{\'e}rald and Martin, Alexandre and Miranda, Henrique P. C. and Naccarato, Francesco and Petretto, Guido and Pike, Nicholas A. and Planes, Valentin and Prokhorenko, Sergei and Rangel, Tonatiuh and Ricci, Fabio and Rignanese, Gian-Marco and Royo, Miquel and Stengel, Massimiliano and Torrent, Marc and van Setten, Michiel J. and Troeye, Benoit Van and Verstraete, Matthieu J. and Wiktor, Julia and Zwanziger, Josef W. and Gonze, Xavier",
    Journal = "J. Chem. Phys.",
    url = "https://aip.scitation.org/doi/10.1063/1.5144261",
    doi = "10.1063/1.5144261",
    Pages = "124102",
    Title = "ABINIT: Overview, and focus on selected capabilities",
    Volume = "152",
    Year = "2020"
}

Close

Rosen2024

Andrew S. Rosen, Max Gallant, Janine George, Janosh Riebesell, Hrushikesh Sahasrabuddhe, Jimmy-Xuan Shen, Mingjian Wen, Matthew L. Evans, Guido Petretto, David Waroquiers, Gian-Marco Rignanese, Kristin A. Persson, Anubhav Jain, Alex M. Ganose
Jobflow: Computational Workflows Made Simple
Journal of Open Source Software 9, 5995 (2024)
URL: https://doi.org/10.21105/joss.05995
bibtex

@article{Rosen2024,
    author = "Rosen, Andrew S. and Gallant, Max and George, Janine and Riebesell, Janosh and Sahasrabuddhe, Hrushikesh and Shen, Jimmy-Xuan and Wen, Mingjian and Evans, Matthew L. and Petretto, Guido and Waroquiers, David and Rignanese, Gian-Marco and Persson, Kristin A. and Jain, Anubhav and Ganose, Alex M.",
    doi = "10.21105/joss.05995",
    url = "https://doi.org/10.21105/joss.05995",
    year = "2024",
    publisher = "The Open Journal",
    volume = "9",
    number = "93",
    pages = "5995",
    title = "Jobflow: Computational Workflows Made Simple",
    journal = "Journal of Open Source Software"
}

Close

Rostami2024

S. Rostami, X. Gonze
Approximations in first-principles volumetric thermal expansion determination
Phys. Rev. B 110, 014103 (2024)
URL: http://dx.doi.org/10.1103/PhysRevB.110.014103
bibtex

@article{Rostami2024,
    author = "Rostami, S. and Gonze, X.",
    title = "Approximations in first-principles volumetric thermal expansion determination",
    volume = "110",
    ISSN = "2469-9969",
    url = "http://dx.doi.org/10.1103/PhysRevB.110.014103",
    pages = "014103",
    number = "1",
    journal = "Phys. Rev. B",
    publisher = "American Physical Society (APS)",
    year = "2024",
    month = "July"
}

Close

Rostami2025

Samare Rostami, Matteo Giantomassi, Xavier Gonze
Anisotropic temperature-dependent lattice parameters and elastic constants from first principles
npj Comp. Mater. 11, 271 (2025)
URL: http://dx.doi.org/10.1038/s41524-025-01765-5
bibtex

@article{Rostami2025,
    author = "Rostami, Samare and Giantomassi, Matteo and Gonze, Xavier",
    title = "Anisotropic temperature-dependent lattice parameters and elastic constants from first principles",
    volume = "11",
    issn = "2057-3960",
    url = "http://dx.doi.org/10.1038/s41524-025-01765-5",
    optdoi = "10.1038/s41524-025-01765-5",
    pages = "271",
    number = "1",
    journal = "npj Comp. Mater.",
    publisher = "Springer Science and Business Media LLC",
    year = "2025"
}

Close

Rostgaard2006

C. Rostgaard
Exact exchange in density functional calculations
Technical University of Denmark (2006)
URL: https://wiki.fysik.dtu.dk/gpaw/_downloads/rostgaard_master.pdf
bibtex

@mastersthesis{Rostgaard2006,
    Author = "Rostgaard, C.",
    Title = "Exact exchange in density functional calculations",
    School = "Technical University of Denmark",
    Address = "Lyngby",
    year = "2006",
    url = "https://wiki.fysik.dtu.dk/gpaw/\_downloads/rostgaard\_master.pdf"
}

Close

Royo2019

Miquel Royo, Massimiliano Stengel
First-Principles Theory of Spatial Dispersion: Dynamical Quadrupoles and Flexoelectricity
Phys. Rev. X 9, 021050 (2019)

bibtex

@article{Royo2019,
    Author = "Royo, Miquel and Stengel, Massimiliano",
    Journal = "Phys. Rev. X",
    Pages = "021050",
    Title = "First-Principles Theory of Spatial Dispersion: Dynamical Quadrupoles and Flexoelectricity",
    Volume = "9",
    Year = "2019"
}

Close

Royo2020

Miquel Royo, Konstanze R. Hahn, Massimiliano Stengel
Using high multipolar orders to reconstruct the sound velocity in piezoelectrics from lattice dynamics
Phys. Rev. Lett. 125, 217602 (2020)
DOI: https://doi.org/10.1103/PhysRevLett.125.217602
bibtex

@article{Royo2020,
    author = "Royo, Miquel and Hahn, Konstanze R. and Stengel, Massimiliano",
    journal = "Phys. Rev. Lett.",
    Pages = "217602",
    title = "Using high multipolar orders to reconstruct the sound velocity in piezoelectrics from lattice dynamics",
    Volume = "125",
    year = "2020",
    doi = "10.1103/PhysRevLett.125.217602"
}

Close

Royo2021

Miquel Royo, Massimiliano Stengel
Exact Long-Range Dielectric Screening and Interatomic Force Constants in Quasi-Two-Dimensional Crystals
Phys. Rev. X 11, 041027 (2021)
URL: http://dx.doi.org/10.1103/PhysRevX.11.041027
bibtex

@article{Royo2021,
    author = "Royo, Miquel and Stengel, Massimiliano",
    title = "Exact Long-Range Dielectric Screening and Interatomic Force Constants in Quasi-Two-Dimensional Crystals",
    volume = "11",
    ISSN = "2160-3308",
    url = "http://dx.doi.org/10.1103/PhysRevX.11.041027",
    pages = "041027",
    number = "4",
    journal = "Phys. Rev. X",
    publisher = "American Physical Society (APS)",
    year = "2021",
    month = "November"
}

Close

Royo2022

Miquel Royo, Massimiliano Stengel
Lattice-mediated bulk flexoelectricity from first principles
Phys. Rev. B 105, 064101 (2022)
URL: http://dx.doi.org/10.1103/physrevb.105.064101
bibtex

@article{Royo2022,
    author = "Royo, Miquel and Stengel, Massimiliano",
    pages = "064101",
    number = "6",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevb.105.064101",
    volume = "105",
    journal = "Phys. Rev. B",
    publisher = "American Physical Society (APS)",
    title = "Lattice-mediated bulk flexoelectricity from first principles",
    issn = "2469-9950, 2469-9969",
    year = "2022",
    month = "February"
}

Close

Rozzi2006

Carlo A. Rozzi, Daniele Varsano, Andrea Marini, Eberhard K. U. Gross, Angel Rubio
Exact Coulomb cutoff technique for supercell calculations
Phys. Rev. B 73, 205119 (2006)
URL: https://link.aps.org/doi/10.1103/PhysRevB.73.205119
bibtex

@article{Rozzi2006,
    author = "Rozzi, Carlo A. and Varsano, Daniele and Marini, Andrea and Gross, Eberhard K. U. and Rubio, Angel",
    title = "Exact Coulomb cutoff technique for supercell calculations",
    journal = "Phys. Rev. B",
    volume = "73",
    issue = "20",
    pages = "205119",
    numpages = "13",
    year = "2006",
    month = "May",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.73.205119",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.73.205119"
}

Close

Rubel2014

O. Rubel, A. Bokhanchuk, S. J. Ahmed, E. Assmann
Unfolding the band structure of disordered solids: From bound states to high-mobility Kane fermions
Phys. Rev. B 90, 115202 (2014)
URL: https://doi.org/10.1103/physrevb.90.115202
bibtex

@article{Rubel2014,
    author = "Rubel, O. and Bokhanchuk, A. and Ahmed, S. J. and Assmann, E.",
    doi = "10.1103/physrevb.90.115202",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "September",
    number = "11",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Unfolding the band structure of disordered solids: {From} bound states to high-mobility Kane fermions",
    url = "https://doi.org/10.1103/physrevb.90.115202",
    volume = "90",
    year = "2014",
    pages = "115202"
}

Close

Runge1984

Erich Runge, E.K.U. Gross
Density-Functional Theory for Time-Dependent Systems
Phys. Rev. Lett. 52, 997-1000 (1984)
URL: https://doi.org/10.1103/physrevlett.52.997
bibtex

@article{Runge1984,
    author = "Runge, Erich and Gross, E.K.U.",
    title = "Density-Functional Theory for Time-Dependent Systems",
    journal = "Phys. Rev. Lett.",
    volume = "52",
    number = "12",
    pages = "997-1000",
    year = "1984",
    doi = "10.1103/physrevlett.52.997",
    url = "https://doi.org/10.1103/physrevlett.52.997"
}

Close

Rutishauser1970

H. Rutishauser
Simultaneous iteration method for symmetric matrices
Numer. Math. 16, 205-223 (1970)
URL: https://doi.org/10.1007/bf02219773
bibtex

@article{Rutishauser1970,
    author = "Rutishauser, H.",
    doi = "10.1007/bf02219773",
    issn = "0029-599X, 0945-3245",
    journal = "Numer. Math.",
    month = "December",
    number = "3",
    pages = "205-223",
    publisher = "Springer Nature",
    source = "Crossref",
    title = "Simultaneous iteration method for symmetric matrices",
    url = "https://doi.org/10.1007/bf02219773",
    volume = "16",
    year = "1970"
}

Close

Ruzsinszky2009

Adrienn Ruzsinszky, Gábor I. Csonka, Gustavo E. Scuseria
Regularized Gradient Expansion for Atoms, Molecules, and Solids
J. Chem. Theory Comput. 5, 763-769 (2009)
URL: http://dx.doi.org/10.1021/ct8005369
bibtex

@article{Ruzsinszky2009,
    author = "Ruzsinszky, Adrienn and Csonka, Gábor I. and Scuseria, Gustavo E.",
    publisher = "American Chemical Society (ACS)",
    doi = "10.1021/ct8005369",
    title = "Regularized Gradient Expansion for Atoms, Molecules, and Solids",
    url = "http://dx.doi.org/10.1021/ct8005369",
    journal = "J. Chem. Theory Comput.",
    issn = "1549-9618, 1549-9626",
    number = "4",
    month = "April",
    volume = "5",
    source = "Crossref",
    year = "2009",
    pages = "763-769"
}

Close

SETH2016274

Priyanka Seth, Igor Krivenko, Michel Ferrero, Olivier Parcollet
TRIQS/CTHYB: A continuous-time quantum Monte Carlo hybridisation expansion solver for quantum impurity problems
Comput. Phys. Commun. 200, 274–284 (2016)
URL: https://www.sciencedirect.com/science/article/pii/S001046551500404X
bibtex

@article{SETH2016274,
    author = "Seth, Priyanka and Krivenko, Igor and Ferrero, Michel and Parcollet, Olivier",
    doi = "10.1016/j.cpc.2015.10.023",
    issn = "0010-4655",
    journal = "Comput. Phys. Commun.",
    keywords = "Many-body physics, Impurity solvers, Strongly-correlated systems, DMFT, Monte Carlo, C++, Python",
    pages = "274–284",
    title = "TRIQS/CTHYB: A continuous-time quantum Monte Carlo hybridisation expansion solver for quantum impurity problems",
    url = "https://www.sciencedirect.com/science/article/pii/S001046551500404X",
    volume = "200",
    year = "2016"
}

Close

Sadigh2015

Babak Sadigh, Paul Erhart, Daniel Aberg
Variational polaron self-interaction corrected total-energy functional for charge excitations in insulators
Phys. Rev. B 92, 075202 (2015)
DOI: https://doi.org/10.1103/PhysRevB.92.075202
bibtex

@article{Sadigh2015,
    author = "Sadigh, Babak and Erhart, Paul and Aberg, Daniel",
    journal = "Phys. Rev. B",
    pages = "075202",
    title = "Variational polaron self-interaction corrected total-energy functional for charge excitations in insulators",
    volume = "92",
    year = "2015",
    doi = "10.1103/PhysRevB.92.075202"
}

Close

Sadigh2015a

Babak Sadigh, Paul Erhart, Daniel {\AA}berg
Erratum: Variational polaron self-interaction-corrected total-energy functional for charge excitations in insulators [Phys. Rev. B 92, 075202 (2015)]
Phys. Rev. B 92, 199905 (2015)
DOI: https://doi.org/10.1103/PhysRevB.92.199905
bibtex

@article{Sadigh2015a,
    author = "Sadigh, Babak and Erhart, Paul and {\AA}berg, Daniel",
    journal = "Phys. Rev. B",
    pages = "199905",
    title = "Erratum: Variational polaron self-interaction-corrected total-energy functional for charge excitations in insulators [Phys. Rev. B 92, 075202 (2015)]",
    volume = "92",
    year = "2015",
    doi = "10.1103/PhysRevB.92.199905"
}

Close

Sai2002

N. Sai, K. M. Rabe, D. Vanderbilt
Theory of structural response to macroscopic electric fields in ferroelectric systems
Phys. Rev. B 66, 104108 (2002)
URL: https://link.aps.org/doi/10.1103/PhysRevB.66.104108
bibtex

@article{Sai2002,
    author = "Sai, N. and Rabe, K. M. and Vanderbilt, D.",
    title = "Theory of structural response to macroscopic electric fields in ferroelectric systems",
    journal = "Phys. Rev. B",
    volume = "66",
    issue = "10",
    pages = "104108",
    numpages = "17",
    year = "2002",
    month = "Sep",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.66.104108",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.66.104108"
}

Close

Sakuma2013

R. Sakuma, F. Aryasetiawan
First-principles calculations of dynamical screened interactions for the transition metal oxidesMO (M=Mn, Fe, Co, Ni)
Phys. Rev. B 87, 165118 (2013)
URL: https://doi.org/10.1103/physrevb.87.165118
bibtex

@article{Sakuma2013,
    author = "Sakuma, R. and Aryasetiawan, F.",
    doi = "10.1103/physrevb.87.165118",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "April",
    number = "16",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "First-principles calculations of dynamical screened interactions for the transition metal {oxidesMO} {(M=Mn,} Fe, Co, Ni)",
    url = "https://doi.org/10.1103/physrevb.87.165118",
    volume = "87",
    year = "2013",
    pages = "165118"
}

Close

Sakuma2013a

R. Sakuma, Ph. Werner, F. Aryasetiawan
Electronic structure of SrVO\(_3\) within \(GW\)+DMFT
Phys. Rev. B 88, 235110 (2013)
URL: https://link.aps.org/doi/10.1103/PhysRevB.88.235110
bibtex

@article{Sakuma2013a,
    author = "Sakuma, R. and Werner, Ph. and Aryasetiawan, F.",
    title = "Electronic structure of SrVO${}\_{3}$ within $GW$+DMFT",
    journal = "Phys. Rev. B",
    volume = "88",
    issue = "23",
    pages = "235110",
    numpages = "8",
    year = "2013",
    month = "Dec",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.88.235110",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.88.235110"
}

Close

Santos2023

Flaviano José dos Santos, Nicola Marzari
Fermi energy determination for advanced smearing techniques
Phys. Rev. B 107, 195122 (2023)
URL: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.107.195122
bibtex

@article{Santos2023,
    author = "dos Santos, Flaviano José and Marzari, Nicola",
    journal = "Phys. Rev. B",
    pages = "195122",
    title = "Fermi energy determination for advanced smearing techniques",
    volume = "107",
    year = "2023",
    url = "https://journals.aps.org/prb/abstract/10.1103/PhysRevB.107.195122"
}

Close

Saparov2022

Daniyar Saparov, Bangguo Xiong, Yafei Ren, Qian Niu
Lattice Dynamics with Molecular Berry Curvature: Chiral Optical Phonons
Phys. Rev. B 105, 064303 (2022)
DOI: https://doi.org/10.1103/PhysRevB.105.064303
bibtex

@article{Saparov2022,
    author = "Saparov, Daniyar and Xiong, Bangguo and Ren, Yafei and Niu, Qian",
    title = "Lattice Dynamics with Molecular {{Berry}} Curvature: {{Chiral}} Optical Phonons",
    journal = "Phys. Rev. B",
    volume = "105",
    number = "6",
    year = "2022",
    pages = "064303",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.105.064303"
}

Close

Sato2021

Shunsuke A. Sato
First-principles calculations for attosecond electron dynamics in solids
Comput. Mater. Sci. 194, 110274 (2021)
URL: https://doi.org/10.1016/j.commatsci.2020.110274
bibtex

@article{Sato2021,
    author = "Sato, Shunsuke A.",
    title = "First-principles calculations for attosecond electron dynamics in solids",
    journal = "Comput. Mater. Sci.",
    volume = "194",
    pages = "110274",
    year = "2021",
    doi = "10.1016/j.commatsci.2020.110274",
    url = "https://doi.org/10.1016/j.commatsci.2020.110274"
}

Close

Savin1992

Andreas Savin, Ove Jepsen, J"{u}rgen Flad, Ole Krogh Andersen, Heinzwerner Preuss, Hans Georg von Schnering
Electron Localization in Solid-State Structures of the Elements: The Diamond Structure
Angew. Chem. Int. Ed. Engl. 31, 187-188 (1992)
URL: https://doi.org/10.1002/anie.199201871
bibtex

@article{Savin1992,
    author = {Savin, Andreas and Jepsen, Ove and Flad, J\"{u}rgen and Andersen, Ole Krogh and Preuss, Heinzwerner and von Schnering, Hans Georg},
    doi = "10.1002/anie.199201871",
    issn = "0570-0833, 1521-3773",
    journal = "Angew. Chem. Int. Ed. Engl.",
    month = "February",
    number = "2",
    pages = "187-188",
    publisher = "Wiley-Blackwell",
    source = "Crossref",
    title = "Electron Localization in Solid-State Structures of the Elements: {The} Diamond Structure",
    url = "https://doi.org/10.1002/anie.199201871",
    volume = "31",
    year = "1992"
}

Close

Savrasov1996

S. Y. Savrasov, D. Y. Savrasov
Electron-phonon interactions and related physical properties of metals from linear-response theory
Phys. Rev. B 54, 16487-16501 (1996)
URL: https://doi.org/10.1103/physrevb.54.16487
bibtex

@article{Savrasov1996,
    author = "Savrasov, S. Y. and Savrasov, D. Y.",
    doi = "10.1103/physrevb.54.16487",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "December",
    number = "23",
    pages = "16487-16501",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Electron-phonon interactions and related physical properties of metals from linear-response theory",
    url = "https://doi.org/10.1103/physrevb.54.16487",
    volume = "54",
    year = "1996"
}

Close

Sawatzky1984

G. A. Sawatzky, J. W. Allen
Magnitude and Origin of the Band Gap in NiO
Phys. Rev. Lett. 53, 2339–2342 (1984)
URL: https://link.aps.org/doi/10.1103/PhysRevLett.53.2339
bibtex

@article{Sawatzky1984,
    author = "Sawatzky, G. A. and Allen, J. W.",
    title = "Magnitude and Origin of the Band Gap in NiO",
    journal = "Phys. Rev. Lett.",
    volume = "53",
    issue = "24",
    pages = "2339--2342",
    numpages = "0",
    year = "1984",
    month = "Dec",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevLett.53.2339",
    url = "https://link.aps.org/doi/10.1103/PhysRevLett.53.2339"
}

Close

Schlegel1982

H. B. Schlegel
Optimization of equilibrium geometries and transition structures
J. Comp. Chem. 3, 214-218 (1982)

bibtex

@article{Schlegel1982,
    author = "Schlegel, H. B.",
    title = "Optimization of equilibrium geometries and transition structures",
    journal = "J. Comp. Chem.",
    year = "1982",
    pages = "214-218",
    volume = "3"
}

Close

Schmider1998

Hartmut L. Schmider, Axel D. Becke
Optimized density functionals from the extended G2 test set
J. Chem. Phys. 108, 9624-9631 (1998)
URL: http://dx.doi.org/10.1063/1.476438
bibtex

@article{Schmider1998,
    author = "Schmider, Hartmut L. and Becke, Axel D.",
    publisher = "AIP Publishing",
    doi = "10.1063/1.476438",
    title = "Optimized density functionals from the extended G2 test set",
    url = "http://dx.doi.org/10.1063/1.476438",
    journal = "J. Chem. Phys.",
    issn = "0021-9606, 1089-7690",
    number = "23",
    month = "June",
    volume = "108",
    source = "Crossref",
    year = "1998",
    pages = "9624-9631"
}

Close

Schultz2005

Nathan E. Schultz, Yan Zhao, Donald G. Truhlar
Density Functionals for Inorganometallic and Organometallic Chemistry
J. Phys. Chem. A 109, 11127-11143 (2005)
DOI: https://doi.org/10.1021/jp0539223
bibtex

@article{Schultz2005,
    author = "Schultz, Nathan E. and Zhao, Yan and Truhlar, Donald G.",
    publisher = "American Chemical Society (ACS)",
    doi = "10.1021/jp0539223",
    title = "Density Functionals for Inorganometallic and Organometallic Chemistry",
    journal = "J. Phys. Chem. A",
    issn = "1089-5639, 1520-5215",
    number = "49",
    month = "December",
    volume = "109",
    source = "Crossref",
    year = "2005",
    pages = "11127-11143"
}

Close

Seth2016

Priyanka Seth, Igor Krivenko, Michel Ferrero, Olivier Parcollet
TRIQS/CTHYB: A continuous-time quantum Monte Carlo hybridisation expansion solver for quantum impurity problems
Comput. Phys. Commun. 200, 274 - 284 (2016)
URL: http://www.sciencedirect.com/science/article/pii/S001046551500404X
bibtex

@article{Seth2016,
    author = "Seth, Priyanka and Krivenko, Igor and Ferrero, Michel and Parcollet, Olivier",
    title = "TRIQS/CTHYB: A continuous-time quantum Monte Carlo hybridisation expansion solver for quantum impurity problems",
    journal = "Comput. Phys. Commun.",
    volume = "200",
    pages = "274 - 284",
    year = "2016",
    issn = "0010-4655",
    doi = "https://doi.org/10.1016/j.cpc.2015.10.023",
    url = "http://www.sciencedirect.com/science/article/pii/S001046551500404X",
    keywords = "Many-body physics, Impurity solvers, Strongly-correlated systems, DMFT, Monte Carlo, C++, Python"
}

Close

Setten2017

M. J. van Setten, M. Giantomassi, X. Gonze, G.-M. Rignanese, G. Hautier
Automation methodologies and large-scale validation for GW: Towards high-throughput GW calculations
Phys. Rev. B 96, 155207 (2017)
URL: http://dx.doi.org/10.1103/physrevb.96.155207
bibtex

@article{Setten2017,
    author = "van Setten, M. J. and Giantomassi, M. and Gonze, X. and Rignanese, G.-M. and Hautier, G.",
    doi = "10.1103/physrevb.96.155207",
    number = "15",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevb.96.155207",
    volume = "96",
    pages = "155207",
    journal = "Phys. Rev. B",
    publisher = "American Physical Society (APS)",
    title = "Automation methodologies and large-scale validation for {GW}: {Towards} high-throughput {GW} calculations",
    issn = "2469-9950, 2469-9969",
    year = "2017",
    month = "October"
}

Close

Setten2018

M.J. van Setten, M. Giantomassi, E. Bousquet, M.J. Verstraete, D.R. Hamann, X. Gonze, G.-M. Rignanese
The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table
Comput. Phys. Commun. 226, 39-54 (2018)
URL: http://dx.doi.org/10.1016/j.cpc.2018.01.012
bibtex

@article{Setten2018,
    author = "van Setten, M.J. and Giantomassi, M. and Bousquet, E. and Verstraete, M.J. and Hamann, D.R. and Gonze, X. and Rignanese, G.-M.",
    doi = "10.1016/j.cpc.2018.01.012",
    pages = "39-54",
    source = "Crossref",
    url = "http://dx.doi.org/10.1016/j.cpc.2018.01.012",
    volume = "226",
    journal = "Comput. Phys. Commun.",
    publisher = "Elsevier BV",
    title = "The {PseudoDojo}: {Training} and grading a 85 element optimized norm-conserving pseudopotential table",
    issn = "0010-4655",
    year = "2018",
    month = "May"
}

Close

Setyawan2010

Wahyu Setyawan, Stefano Curtarolo
High-throughput electronic band structure calculations: Challenges and tools
Comput. Mater. Sci. 49, 299-312 (2010)
URL: http://dx.doi.org/10.1016/j.commatsci.2010.05.010
bibtex

@article{Setyawan2010,
    author = "Setyawan, Wahyu and Curtarolo, Stefano",
    doi = "10.1016/j.commatsci.2010.05.010",
    number = "2",
    pages = "299-312",
    source = "Crossref",
    url = "http://dx.doi.org/10.1016/j.commatsci.2010.05.010",
    volume = "49",
    journal = "Comput. Mater. Sci.",
    publisher = "Elsevier BV",
    title = "High-throughput electronic band structure calculations: {Challenges} and tools",
    issn = "0927-0256",
    year = "2010",
    month = "August"
}

Close

Shaltaf2008

R. Shaltaf, G.-M. Rignanese, X. Gonze, Feliciano Giustino, Alfredo Pasquarello
Band Offsets at the Si/SiO\(_2\) Interface from Many-Body Perturbation Theory
Phys. Rev. Lett. 100, 186401 (2008)
URL: https://link.aps.org/doi/10.1103/PhysRevLett.100.186401
bibtex

@article{Shaltaf2008,
    author = "Shaltaf, R. and Rignanese, G.-M. and Gonze, X. and Giustino, Feliciano and Pasquarello, Alfredo",
    title = "Band Offsets at the Si/SiO$\_{2}$ Interface from Many-Body Perturbation Theory",
    journal = "Phys. Rev. Lett.",
    volume = "100",
    issue = "18",
    pages = "186401",
    numpages = "4",
    year = "2008",
    month = "May",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevLett.100.186401",
    url = "https://link.aps.org/doi/10.1103/PhysRevLett.100.186401"
}

Close

Shankland1971

D. G. Shankland
Fourier transformation by smooth interpolation
International Journal of Quantum Chemistry 5, 497–500 (1971)
DOI: https://doi.org/10.1002/qua.560050857
bibtex

@article{Shankland1971,
    author = "Shankland, D. G.",
    title = "Fourier transformation by smooth interpolation",
    journal = "International Journal of Quantum Chemistry",
    volume = "5",
    number = "S5",
    pages = "497--500",
    year = "1971",
    publisher = "Wiley Online Library",
    doi = "10.1002/qua.560050857"
}

Close

Sharma2003

S. Sharma, J. K. Dewhurst, C. Ambrosch-Draxl
Linear and second-order optical response of III-V monolayer superlattices
Phys. Rev. B 67, 165332 (2003)
URL: https://doi.org/10.1103/physrevb.67.165332
bibtex

@article{Sharma2003,
    author = "Sharma, S. and Dewhurst, J. K. and Ambrosch-Draxl, C.",
    doi = "10.1103/physrevb.67.165332",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "April",
    number = "16",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Linear and second-order optical response of {III}-{V} monolayer superlattices",
    url = "https://doi.org/10.1103/physrevb.67.165332",
    volume = "67",
    year = "2003",
    pages = "165332"
}

Close

Sharma2004

S. Sharma, C. Ambrosch-Draxl
Second-Harmonic Optical Response from First Principles
Phys. Scr. T109, 128 (2004)
URL: http://dx.doi.org/10.1238/physica.topical.109a00128
bibtex

@article{Sharma2004,
    author = "Sharma, S. and Ambrosch-Draxl, C.",
    doi = "10.1238/physica.topical.109a00128",
    issn = "0031-8949",
    journal = "Phys. Scr.",
    pages = "128",
    publisher = "IOP Publishing",
    source = "Crossref",
    title = "Second-Harmonic Optical Response from First Principles",
    url = "http://dx.doi.org/10.1238/physica.topical.109a00128",
    volume = "T109",
    year = "2004"
}

Close

Sharma2011

S. Sharma, J. K. Dewhurst, A. Sanna, E. K. U. Gross
Bootstrap Approximation for the Exchange-Correlation Kernel of Time-Dependent Density-Functional Theory
Phys. Rev. Lett. 107, 186401 (2011)
URL: https://link.aps.org/doi/10.1103/PhysRevLett.107.186401
bibtex

@article{Sharma2011,
    author = "Sharma, S. and Dewhurst, J. K. and Sanna, A. and Gross, E. K. U.",
    title = "Bootstrap Approximation for the Exchange-Correlation Kernel of Time-Dependent Density-Functional Theory",
    journal = "Phys. Rev. Lett.",
    volume = "107",
    issue = "18",
    pages = "186401",
    numpages = "5",
    year = "2011",
    month = "Oct",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevLett.107.186401",
    url = "https://link.aps.org/doi/10.1103/PhysRevLett.107.186401"
}

Close

Sharma2023

Vidushi Sharma, Lee A. Collins, Alexander J. White
Stochastic and mixed density functional theory within the projector augmented wave formalism for simulation of warm dense matter
Phys. Rev. E 108, L023201 (2023)
URL: https://link.aps.org/doi/10.1103/PhysRevE.108.L023201
bibtex

@article{Sharma2023,
    author = "Sharma, Vidushi and Collins, Lee A. and White, Alexander J.",
    title = "Stochastic and mixed density functional theory within the projector augmented wave formalism for simulation of warm dense matter",
    journal = "Phys. Rev. E",
    volume = "108",
    issue = "2",
    pages = "L023201",
    numpages = "7",
    year = "2023",
    month = "Aug",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevE.108.L023201",
    url = "https://link.aps.org/doi/10.1103/PhysRevE.108.L023201"
}

Close

Sheppard2008

D. Sheppard, R. Terrell, G. Henkelman
Optimization methods for finding minimum energy paths
J. Chem. Phys. 128, 134106 (2008)

bibtex

@article{Sheppard2008,
    author = "Sheppard, D. and Terrell, R. and Henkelman, G.",
    title = "Optimization methods for finding minimum energy paths",
    journal = "J. Chem. Phys.",
    year = "2008",
    pages = "134106",
    volume = "128"
}

Close

Sheppard2012

Daniel Sheppard, Penghao Xiao, William Chemelewski, Duane D. Johnson, Graeme Henkelman
A generalized solid-state nudged elastic band method
J. Chem. Phys. 136, 074103 (2012)
URL: https://doi.org/10.1063/1.3684549
bibtex

@article{Sheppard2012,
    author = "Sheppard, Daniel and Xiao, Penghao and Chemelewski, William and Johnson, Duane D. and Henkelman, Graeme",
    title = "A generalized solid-state nudged elastic band method",
    journal = "J. Chem. Phys.",
    volume = "136",
    number = "7",
    pages = "074103",
    year = "2012",
    doi = "10.1063/1.3684549",
    URL = "https://doi.org/10.1063/1.3684549"
}

Close

Shih2012

Bi-Ching Shih, Yubo Zhang, Wenqing Zhang, Peihong Zhang
Screened Coulomb interaction of localized electrons in solids from first principles
Phys. Rev. B 85, 045132 (2012)
URL: https://doi.org/10.1103/physrevb.85.045132
bibtex

@article{Shih2012,
    author = "Shih, Bi-Ching and Zhang, Yubo and Zhang, Wenqing and Zhang, Peihong",
    doi = "10.1103/physrevb.85.045132",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "January",
    number = "4",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Screened Coulomb interaction of localized electrons in solids from first principles",
    url = "https://doi.org/10.1103/physrevb.85.045132",
    volume = "85",
    year = "2012",
    pages = "045132"
}

Close

Shirts2008

Michael R. Shirts, John D. Chodera
Statistically optimal analysis of samples from multiple equilibrium states
J. Chem. Phys. 129, 124105 (2008)
URL: https://doi.org/10.1063/1.2978177
bibtex

@article{Shirts2008,
    author = "Shirts, Michael R. and Chodera, John D.",
    doi = "10.1063/1.2978177",
    url = "https://doi.org/10.1063/1.2978177",
    year = "2008",
    month = "September",
    publisher = "{AIP} Publishing",
    volume = "129",
    number = "12",
    pages = "124105",
    title = "Statistically optimal analysis of samples from multiple equilibrium states",
    journal = "J. Chem. Phys."
}

Close

Shishkin2006

M. Shishkin, G. Kresse
Implementation and performance of the frequency-dependent GW method within the PAW framework
Phys. Rev. B 74, 035101 (2006)
URL: https://doi.org/10.1103/physrevb.74.035101
bibtex

@article{Shishkin2006,
    author = "Shishkin, M. and Kresse, G.",
    doi = "10.1103/physrevb.74.035101",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "July",
    number = "3",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Implementation and performance of the frequency-{dependent GW method} within the {PAW} framework",
    url = "https://doi.org/10.1103/physrevb.74.035101",
    volume = "74",
    year = "2006",
    pages = "035101"
}

Close

Shorikov2005

A. O. Shorikov, A. V. Lukoyanov, M. A. Korotin, V. I. Anisimov
Magnetic state and electronic structure of the \(\delta\) and \(\alpha\) phases of metallic Pu and its compounds
Phys. Rev. B 72, 024458 (2005)
URL: https://link.aps.org/doi/10.1103/PhysRevB.72.024458
bibtex

@article{Shorikov2005,
    author = "Shorikov, A. O. and Lukoyanov, A. V. and Korotin, M. A. and Anisimov, V. I.",
    title = "Magnetic state and electronic structure of the ${\delta}$ and ${\alpha}$ phases of metallic Pu and its compounds",
    journal = "Phys. Rev. B",
    volume = "72",
    issue = "2",
    pages = "024458",
    numpages = "18",
    year = "2005",
    month = "Jul",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.72.024458",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.72.024458"
}

Close

Siberchicot2025

Bruno Siberchicot, Romuald Béjaud
First-principles simulations of liquid lead, bismuth and lead–bismuth eutectic structures: Evaluation of isobaric specific heats
Comput. Mater. Sci. 249, 113637 (2025)
URL: https://www.sciencedirect.com/science/article/pii/S0927025624008589
bibtex

@article{Siberchicot2025,
    author = "Siberchicot, Bruno and Béjaud, Romuald",
    title = "First-principles simulations of liquid lead, bismuth and lead–bismuth eutectic structures: Evaluation of isobaric specific heats",
    journal = "Comput. Mater. Sci.",
    volume = "249",
    pages = "113637",
    year = "2025",
    issn = "0927-0256",
    doi = "https://doi.org/10.1016/j.commatsci.2024.113637",
    url = "https://www.sciencedirect.com/science/article/pii/S0927025624008589"
}

Close

Silvestrelli2008

Pier Luigi Silvestrelli
Van der Waals Interactions in DFT Made Easy by Wannier Functions
Phys. Rev. Lett. 100, 053002 (2008)
URL: https://doi.org/10.1103/physrevlett.100.053002
bibtex

@article{Silvestrelli2008,
    author = "Silvestrelli, Pier Luigi",
    doi = "10.1103/physrevlett.100.053002",
    issn = "0031-9007, 1079-7114",
    journal = "Phys. Rev. Lett.",
    month = "February",
    number = "5",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Van der Waals Interactions in {DFT} Made Easy by Wannier Functions",
    url = "https://doi.org/10.1103/physrevlett.100.053002",
    volume = "100",
    year = "2008",
    pages = "053002"
}

Close

Silvestrelli2009

Pier Luigi Silvestrelli
van der Waals Interactions in Density Functional Theory Using Wannier Functions
J. Phys. Chem. A 113, 5224-5234 (2009)
DOI: https://doi.org/10.1021/jp811138n
bibtex

@article{Silvestrelli2009,
    author = "Silvestrelli, Pier Luigi",
    doi = "10.1021/jp811138n",
    issn = "1089-5639, 1520-5215",
    journal = "J. Phys. Chem. A",
    month = "April",
    number = "17",
    pages = "5224-5234",
    publisher = "American Chemical Society (ACS)",
    source = "Crossref",
    title = "van der Waals Interactions in Density Functional Theory Using Wannier Functions",
    volume = "113",
    year = "2009"
}

Close

Silvestrelli2013

Pier Luigi Silvestrelli
Van der Waals interactions in density functional theory by combining the quantum harmonic oscillator-model with localized Wannier functions
J. Chem. Phys. 139, 054106 (2013)
URL: https://doi.org/10.1063/1.4816964
bibtex

@article{Silvestrelli2013,
    author = "Silvestrelli, Pier Luigi",
    doi = "10.1063/1.4816964",
    issn = "0021-9606, 1089-7690",
    journal = "J. Chem. Phys.",
    month = "August",
    number = "5",
    pages = "054106",
    publisher = "AIP Publishing",
    source = "Crossref",
    title = "Van der Waals interactions in density functional theory by combining the quantum harmonic oscillator-model with localized Wannier functions",
    url = "https://doi.org/10.1063/1.4816964",
    volume = "139",
    year = "2013"
}

Close

Sio2019

Weng Hong Sio, Carla Verdi, Samuel Poncé, Feliciano Giustino
Ab initiotheory of polarons: Formalism and applications
Physical Review B 99, (2019)
URL: http://dx.doi.org/10.1103/PhysRevB.99.235139
bibtex

@article{Sio2019,
    author = "Sio, Weng Hong and Verdi, Carla and Poncé, Samuel and Giustino, Feliciano",
    title = "Ab initiotheory of polarons: Formalism and applications",
    volume = "99",
    ISSN = "2469-9969",
    url = "http://dx.doi.org/10.1103/PhysRevB.99.235139",
    DOI = "10.1103/physrevb.99.235139",
    number = "23",
    journal = "Physical Review B",
    publisher = "American Physical Society (APS)",
    year = "2019",
    month = "June"
}

Close

Sio2019a

Weng Hong Sio, Carla Verdi, Samuel Poncé, Feliciano Giustino
Polarons from First Principles, without Supercells
Physical Review Letters 122, (2019)
URL: http://dx.doi.org/10.1103/PhysRevLett.122.246403
bibtex

@article{Sio2019a,
    author = "Sio, Weng Hong and Verdi, Carla and Poncé, Samuel and Giustino, Feliciano",
    title = "Polarons from First Principles, without Supercells",
    volume = "122",
    ISSN = "1079-7114",
    url = "http://dx.doi.org/10.1103/PhysRevLett.122.246403",
    DOI = "10.1103/physrevlett.122.246403",
    number = "24",
    journal = "Physical Review Letters",
    publisher = "American Physical Society (APS)",
    year = "2019",
    month = "June"
}

Close

Sipe1993

J. E. Sipe, Ed Ghahramani
Nonlinear optical response of semiconductors in the independent-particle approximation
Phys. Rev. B 48, 11705-11722 (1993)
URL: https://doi.org/10.1103/physrevb.48.11705
bibtex

@article{Sipe1993,
    author = "Sipe, J. E. and Ghahramani, Ed",
    doi = "10.1103/physrevb.48.11705",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "October",
    number = "16",
    pages = "11705-11722",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Nonlinear optical response of semiconductors in the independent-particle approximation",
    url = "https://doi.org/10.1103/physrevb.48.11705",
    volume = "48",
    year = "1993"
}

Close

Sjakste2015

J. Sjakste, N. Vast, M. Calandra, F. Mauri
Wannier interpolation of the electron-phonon matrix elements in polar semiconductors: Polar-optical coupling in GaAs
Phys._Rev.B 92, 054307 (2015)
URL: https://link.aps.org/doi/10.1103/PhysRevB.92.054307
bibtex

@article{Sjakste2015,
    author = "Sjakste, J. and Vast, N. and Calandra, M. and Mauri, F.",
    title = "Wannier interpolation of the electron-phonon matrix elements in polar semiconductors: {Polar}-optical coupling in {GaAs}",
    volume = "92",
    shorttitle = "Wannier interpolation of the electron-phonon matrix elements in polar semiconductors",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.92.054307",
    doi = "10.1103/PhysRevB.92.054307",
    number = "5",
    urldate = "2019-06-28",
    journal = "Phys.\textasciitilde Rev.\textasciitilde B",
    month = "August",
    year = "2015",
    pages = "054307"
}

Close

Slater1951

J. C. Slater
A Simplification of the Hartree-Fock Method
Phys. Rev. 81, 385–390 (1951)
URL: https://link.aps.org/doi/10.1103/PhysRev.81.385
bibtex

@article{Slater1951,
    author = "Slater, J. C.",
    title = "A Simplification of the Hartree-Fock Method",
    journal = "Phys. Rev.",
    volume = "81",
    issue = "3",
    pages = "385--390",
    numpages = "0",
    year = "1951",
    month = "Feb",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRev.81.385",
    url = "https://link.aps.org/doi/10.1103/PhysRev.81.385"
}

Close

Slater1958

J. C. Slater
Exchange in Spin-Polarized Energy Bands
Phys. Rev. 165, 658–669 (1968)
URL: https://link.aps.org/doi/10.1103/PhysRev.165.658
bibtex

@article{Slater1958,
    author = "Slater, J. C.",
    title = "Exchange in Spin-Polarized Energy Bands",
    journal = "Phys. Rev.",
    volume = "165",
    issue = "2",
    pages = "658--669",
    numpages = "0",
    year = "1968",
    month = "Jan",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRev.165.658",
    url = "https://link.aps.org/doi/10.1103/PhysRev.165.658"
}

Close

Slichter1978

Charles P. Slichter
Principles of Magnetic Resonance
Springer Berlin Heidelberg (1978)isbn: 9783662127865, 9783662127841
URL: https://doi.org/10.1007/978-3-662-12784-1
bibtex

@book{Slichter1978,
    author = "Slichter, Charles P.",
    title = "Principles of Magnetic Resonance",
    edition = "3rd",
    year = "1978",
    address = "New York",
    publisher = "Springer Berlin Heidelberg",
    url = "https://doi.org/10.1007/978-3-662-12784-1",
    source = "Crossref",
    issn = "0171-1873",
    doi = "10.1007/978-3-662-12784-1",
    isbn = "9783662127865, 9783662127841"
}

Close

Snyder2008

G. Jeffrey Snyder, Eric S. Toberer
Complex thermoelectric materials
Nature Mater 7, 105-114 (2008)
URL: https://doi.org/10.1038/nmat2090
bibtex

@article{Snyder2008,
    author = "Snyder, G. Jeffrey and Toberer, Eric S.",
    doi = "10.1038/nmat2090",
    issn = "1476-1122, 1476-4660",
    journal = "Nature Mater",
    month = "February",
    number = "2",
    pages = "105-114",
    publisher = "Springer Nature",
    source = "Crossref",
    title = "Complex thermoelectric materials",
    url = "https://doi.org/10.1038/nmat2090",
    volume = "7",
    year = "2008"
}

Close

Solomonik2014

Edgar Solomonik, Devin Matthews, Jeff R. Hammond, John F. Stanton, James Demmel
A Massively Parallel Tensor Contraction Framework for Coupled-Cluster Computations
J. Parallel Distrib. Comput. 74, 3176–3190 (2014)
URL: http://dx.doi.org/10.21236/ada614387
bibtex

@article{Solomonik2014,
    author = "Solomonik, Edgar and Matthews, Devin and Hammond, Jeff R. and Stanton, John F. and Demmel, James",
    doi = "10.21236/ada614387",
    journal = "J. Parallel Distrib. Comput.",
    month = "8",
    number = "12",
    pages = "3176--3190",
    publisher = "Defense Technical Information Center",
    title = "A Massively Parallel Tensor Contraction Framework for Coupled-Cluster Computations",
    url = "http://dx.doi.org/10.21236/ada614387",
    volume = "74",
    year = "2014"
}

Close

Souvatzis2008

P. Souvatzis, O. Eriksson, M. I. Katsnelson, S. P. Rudin
Entropy Driven Stabilization of Energetically Unstable Crystal Structures Explained from First Principles Theory
Phys. Rev. Lett. 100, 095901 (2008)
URL: http://dx.doi.org/10.1103/physrevlett.100.095901
bibtex

@article{Souvatzis2008,
    author = "Souvatzis, P. and Eriksson, O. and Katsnelson, M. I. and Rudin, S. P.",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevlett.100.095901",
    title = "Entropy Driven Stabilization of Energetically Unstable Crystal Structures Explained from First Principles Theory",
    url = "http://dx.doi.org/10.1103/physrevlett.100.095901",
    journal = "Phys. Rev. Lett.",
    issn = "0031-9007, 1079-7114",
    number = "9",
    month = "March",
    volume = "100",
    pages = "095901",
    numpages = "4",
    source = "Crossref",
    year = "2008"
}

Close

Souza2002

Ivo Souza, Jorge Íñiguez, David Vanderbilt
First-Principles Approach to Insulators in Finite Electric Fields
Phys. Rev. Lett. 89, 117602 (2002)
URL: https://doi.org/10.1103/physrevlett.89.117602
bibtex

@article{Souza2002,
    author = "Souza, Ivo and Íñiguez, Jorge and Vanderbilt, David",
    doi = "10.1103/physrevlett.89.117602",
    issn = "0031-9007, 1079-7114",
    journal = "Phys. Rev. Lett.",
    month = "August",
    number = "11",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "First-Principles Approach to Insulators in Finite Electric Fields",
    url = "https://doi.org/10.1103/physrevlett.89.117602",
    volume = "89",
    year = "2002",
    pages = "117602"
}

Close

Souza2002a

Ivo Souza, Nicola Marzari, David Vanderbilt
Maximally localized Wannier functions for entangled energy bands
Phys. Rev. B 65, 035109 (2001)
URL: http://dx.doi.org/10.1103/physrevb.65.035109
bibtex

@article{Souza2002a,
    author = "Souza, Ivo and Marzari, Nicola and Vanderbilt, David",
    doi = "10.1103/physrevb.65.035109",
    number = "3",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevb.65.035109",
    volume = "65",
    journal = "Phys. Rev. B",
    publisher = "American Physical Society (APS)",
    title = "Maximally localized Wannier functions for entangled energy bands",
    issn = "0163-1829, 1095-3795",
    year = "2001",
    month = "December",
    pages = "035109"
}

Close

Spencer2008

James Spencer, Ali Alavi
Efficient calculation of the exact exchange energy in periodic systems using a truncated Coulomb potential
Phys. Rev. B 77, 193110 (2008)
URL: https://link.aps.org/doi/10.1103/PhysRevB.77.193110
bibtex

@article{Spencer2008,
    author = "Spencer, James and Alavi, Ali",
    title = "Efficient calculation of the exact exchange energy in periodic systems using a truncated Coulomb potential",
    journal = "Phys. Rev. B",
    volume = "77",
    issue = "19",
    pages = "193110",
    numpages = "4",
    year = "2008",
    month = "May",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.77.193110",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.77.193110"
}

Close

Springolo2021

Matteo Springolo, Miquel Royo, Massimiliano Stengel
Direct and Converse Flexoelectricity in Two-Dimensional Materials
Phys. Rev. Lett. 127, 216801 (2021)
URL: http://dx.doi.org/10.1103/physrevlett.127.216801
bibtex

@article{Springolo2021,
    author = "Springolo, Matteo and Royo, Miquel and Stengel, Massimiliano",
    pages = "216801",
    number = "21",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevlett.127.216801",
    volume = "127",
    journal = "Phys. Rev. Lett.",
    publisher = "American Physical Society (APS)",
    title = "Direct and Converse Flexoelectricity in Two-Dimensional Materials",
    issn = "0031-9007, 1079-7114",
    year = "2021",
    month = "November"
}

Close

Sriram-25

Sriram Anand, Jingtong Zhang, Miao Yu, Alireza Sasani, Louis Bastogne, Fernando Gómez-Ortiz, He Xu, Philippe Ghosez
Second-Principles Model of \ceBaTiO3 used on ``Switchable Skyrmion-Antiskyrmion Tubes in Rhombohedral \ceBaTiO3 and Related Materials’‘ (2025)
URL: https://doi.org/10.58119/ULG/M8BCYC
bibtex

@misc{Sriram-25,
    author = "Anand, Sriram and Zhang, Jingtong and Yu, Miao and Sasani, Alireza and Bastogne, Louis and Gómez-Ortiz, Fernando and Xu, He and Ghosez, Philippe",
    publisher = "ULiège Open Data Repository",
    title = "{Second-Principles Model of \ce{BaTiO3} used on ``Switchable Skyrmion-Antiskyrmion Tubes in Rhombohedral \ce{BaTiO3} and Related Materials''}",
    year = "2025",
    version = "V1",
    url = "https://doi.org/10.58119/ULG/M8BCYC",
    howpublished = "\url{https://doi.org/10.58119/ULG/M8BCYC}"
}

Close

Stanek2024

Lucas J. Stanek, Alina Kononov, Stephanie B. Hansen, Brian M. Haines, S. X. Hu, Patrick F. Knapp, Michael S. Murillo, Liam G. Stanton, Heather D. Whitley, Scott D. Baalrud, Lucas J. Babati, Andrew D. Baczewski, Mandy Bethkenhagen, Augustin Blanchet, Raymond C., III Clay, Kyle R. Cochrane, Lee A. Collins, Amanda Dumi, Gerald Faussurier, Martin French, Zachary A. Johnson, Valentin V. Karasiev, Shashikant Kumar, Meghan K. Lentz, Cody A. Melton, Katarina A. Nichols, George M. Petrov, Vanina Recoules, Ronald Redmer, Gerd R"{o}pke, Maximilian Sch"{o}rner, Nathaniel R. Shaffer, Vidushi Sharma, Luciano G. Silvestri, François Soubiran, Phanish Suryanarayana, Mikael Tacu, Joshua P. Townsend, Alexander J. White
Review of the second charged-particle transport coefficient code comparison workshop
Phys. Plasma 31, 052104 (2024)
DOI: https://doi.org/10.1063/5.0198155
bibtex

@article{Stanek2024,
    author = {Stanek, Lucas J. and Kononov, Alina and Hansen, Stephanie B. and Haines, Brian M. and Hu, S. X. and Knapp, Patrick F. and Murillo, Michael S. and Stanton, Liam G. and Whitley, Heather D. and Baalrud, Scott D. and Babati, Lucas J. and Baczewski, Andrew D. and Bethkenhagen, Mandy and Blanchet, Augustin and Clay, Raymond C., III and Cochrane, Kyle R. and Collins, Lee A. and Dumi, Amanda and Faussurier, Gerald and French, Martin and Johnson, Zachary A. and Karasiev, Valentin V. and Kumar, Shashikant and Lentz, Meghan K. and Melton, Cody A. and Nichols, Katarina A. and Petrov, George M. and Recoules, Vanina and Redmer, Ronald and R\"{o}pke, Gerd and Sch\"{o}rner, Maximilian and Shaffer, Nathaniel R. and Sharma, Vidushi and Silvestri, Luciano G. and Soubiran, François and Suryanarayana, Phanish and Tacu, Mikael and Townsend, Joshua P. and White, Alexander J.},
    title = "Review of the second charged-particle transport coefficient code comparison workshop",
    journal = "Phys. Plasma",
    volume = "31",
    number = "5",
    pages = "052104",
    year = "2024",
    month = "05",
    issn = "1070-664X",
    doi = "10.1063/5.0198155"
}

Close

Steinbeck2000

L. Steinbeck, A. Rubio, L. Reining, M. Torrent, I.D. White, R.W. Godby
Enhancements to the GW space-time method
Comput. Phys. Commun. 125, 105-118 (2000)
URL: https://www.sciencedirect.com/science/article/pii/S001046559900466X
bibtex

@article{Steinbeck2000,
    author = "Steinbeck, L. and Rubio, A. and Reining, L. and Torrent, M. and White, I.D. and Godby, R.W.",
    title = "Enhancements to the GW space-time method",
    journal = "Comput. Phys. Commun.",
    volume = "125",
    number = "1",
    pages = "105-118",
    year = "2000",
    issn = "0010-4655",
    doi = "https://doi.org/10.1016/S0010-4655(99)00466-X",
    url = "https://www.sciencedirect.com/science/article/pii/S001046559900466X",
    keywords = "Electronic structure, Quasiparticle energies, Self-energy calculations, approximation",
    abstract = "We describe the following new features which significantly enhance the power of the recently developed real-space imaginary-time GW scheme (Rieger et al., Comp. Phys. Commun. 117 (1999) 211) for the calculation of self-energies and related quantities of solids: (i) to fit the smoothly decaying time/energy tails of the dynamically screened Coulomb interaction and other quantities to model functions, treating only the remaining time/energy region close to zero numerically and performing the Fourier transformation from time to energy and vice versa by a combination of analytic integration of the tails and Gauss–Legendre quadrature of the remaining part and (ii) to accelerate the convergence of the band sum in the calculation of the Green's function by replacing higher unoccupied eigenstates by free electron states (plane waves). These improvements make the calculation of larger systems (surfaces, clusters, defects etc.) accessible."
}

Close

Stengel2009

Massimiliano Stengel, Nicola A. Spaldin, David Vanderbilt
Electric displacement as the fundamental variable in electronic-structure calculations
Nature Phys 5, 304-308 (2009)
URL: http://dx.doi.org/10.1038/nphys1185
bibtex

@article{Stengel2009,
    author = "Stengel, Massimiliano and Spaldin, Nicola A. and Vanderbilt, David",
    doi = "10.1038/nphys1185",
    number = "4",
    pages = "304-308",
    source = "Crossref",
    url = "http://dx.doi.org/10.1038/nphys1185",
    volume = "5",
    journal = "Nature Phys",
    publisher = "Springer Nature",
    title = "Electric displacement as the fundamental variable in electronic-structure calculations",
    issn = "1745-2473, 1745-2481",
    year = "2009",
    month = "February"
}

Close

Stengel2013

Massimiliano Stengel
Flexoelectricity from density-functional perturbation theory
Phys. Rev. B 88, 174106 (2013)
URL: http://link.aps.org/doi/10.1103/PhysRevB.88.174106
bibtex

@article{Stengel2013,
    author = "Stengel, Massimiliano",
    doi = "10.1103/PhysRevB.88.174106",
    issn = "1098-0121",
    journal = "Phys. Rev. B",
    month = "nov",
    number = "17",
    pages = "174106",
    publisher = "American Physical Society",
    title = "Flexoelectricity from density-functional perturbation theory",
    url = "http://link.aps.org/doi/10.1103/PhysRevB.88.174106",
    volume = "88",
    year = "2013"
}

Close

Stengel2014

Massimiliano Stengel
Surface control of flexoelectricity
Phys. Rev. B 90, 201112 (2014)
URL: http://link.aps.org/doi/10.1103/PhysRevB.90.201112
bibtex

@article{Stengel2014,
    author = "Stengel, Massimiliano",
    doi = "10.1103/PhysRevB.90.201112",
    issn = "1098-0121",
    journal = "Phys. Rev. B",
    month = "nov",
    number = "20",
    pages = "201112",
    publisher = "American Physical Society",
    title = "Surface control of flexoelectricity",
    url = "http://link.aps.org/doi/10.1103/PhysRevB.90.201112",
    volume = "90",
    year = "2014"
}

Close

Stengel2015

Massimiliano Stengel
From flexoelectricity to absolute deformation potentials: The case ofSrTiO3
Phys. Rev. B 92, 205115 (2015)
URL: http://dx.doi.org/10.1103/physrevb.92.205115
bibtex

@article{Stengel2015,
    author = "Stengel, Massimiliano",
    doi = "10.1103/physrevb.92.205115",
    number = "20",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevb.92.205115",
    volume = "92",
    journal = "Phys. Rev. B",
    publisher = "American Physical Society (APS)",
    title = "From flexoelectricity to absolute deformation potentials: The case ofSrTiO3",
    issn = "1098-0121, 1550-235X",
    year = "2015",
    pages = "205115",
    numpages = "7",
    month = "November"
}

Close

Stengel2016

Massimiliano Stengel, David Vanderbilt
First-principles theory of flexoelectricity
World Scientific Publishing Co. (2016)

bibtex

@incollection{Stengel2016,
    author = "Stengel, Massimiliano and Vanderbilt, David",
    editor = "Tagantsev, Alexander K. and Yudin, Petr V.",
    address = "Singapore",
    booktitle = "Flexoelectricity in Solids From Theory to Applications",
    chapter = "2",
    pages = "31–110",
    publisher = "World Scientific Publishing Co.",
    title = "First-principles theory of flexoelectricity",
    year = "2016"
}

Close

Stengel2016a

Massimiliano Stengel
Unified \emphab initio formulation of flexoelectricity and strain-gradient elasticity
Phys. Rev. B 93, 245107 (2016)
URL: http://link.aps.org/doi/10.1103/PhysRevB.93.245107
bibtex

@article{Stengel2016a,
    author = "Stengel, Massimiliano",
    doi = "10.1103/PhysRevB.93.245107",
    issn = "2469-9950",
    journal = "Phys. Rev. B",
    month = "jun",
    number = "24",
    pages = "245107",
    publisher = "American Physical Society",
    title = "Unified \emph{ab initio} formulation of flexoelectricity and strain-gradient elasticity",
    url = "http://link.aps.org/doi/10.1103/PhysRevB.93.245107",
    volume = "93",
    year = "2016"
}

Close

Stephens1994

P. J. Stephens, F. J. Devlin, C. F. Chabalowski, M. J. Frisch
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
J. Phys. Chem. 98, 11623-11627 (1994)
URL: http://dx.doi.org/10.1021/j100096a001
bibtex

@article{Stephens1994,
    author = "Stephens, P. J. and Devlin, F. J. and Chabalowski, C. F. and Frisch, M. J.",
    publisher = "American Chemical Society (ACS)",
    doi = "10.1021/j100096a001",
    title = "Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields",
    url = "http://dx.doi.org/10.1021/j100096a001",
    journal = "J. Phys. Chem.",
    issn = "0022-3654, 1541-5740",
    number = "45",
    month = "November",
    volume = "98",
    source = "Crossref",
    year = "1994",
    pages = "11623-11627"
}

Close

Sterne1991

P. A. Sterne, J. H. Kaiser
First-principles calculation of positron lifetimes in solids
Phys. Rev. B 43, 13892-13898 (1991)
URL: https://doi.org/10.1103/physrevb.43.13892
bibtex

@article{Sterne1991,
    author = "Sterne, P. A. and Kaiser, J. H.",
    doi = "10.1103/physrevb.43.13892",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "June",
    number = "17",
    pages = "13892-13898",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "First-principles calculation of positron lifetimes in solids",
    url = "https://doi.org/10.1103/physrevb.43.13892",
    volume = "43",
    year = "1991"
}

Close

Sternheimer1954

R. M. Sternheimer
Electronic Polarizabilities of Ions from the Hartree-Fock Wave Functions
Phys. Rev. 96, 951-968 (1954)
URL: https://link.aps.org/doi/10.1103/PhysRev.96.951
bibtex

@ARTICLE{Sternheimer1954,
    author = "Sternheimer, R. M.",
    title = "Electronic Polarizabilities of Ions from the Hartree-Fock Wave Functions",
    journal = "Phys. Rev.",
    url = "https://link.aps.org/doi/10.1103/PhysRev.96.951",
    doi = "10.1103/PhysRev.96.951",
    year = "1954",
    volume = "96",
    pages = "951-968"
}

Close

Sun2011

Jianwei Sun, Martijn Marsman, G'abor I. Csonka, Adrienn Ruzsinszky, Pan Hao, Yoon-Suk Kim, Georg Kresse, John P. Perdew
Self-consistent meta-generalized gradient approximation within the projector-augmented-wave method
Phys. Rev. B 84, 035117 (2011)
URL: https://link.aps.org/doi/10.1103/PhysRevB.84.035117
bibtex

@article{Sun2011,
    author = "Sun, Jianwei and Marsman, Martijn and Csonka, G\'abor I. and Ruzsinszky, Adrienn and Hao, Pan and Kim, Yoon-Suk and Kresse, Georg and Perdew, John P.",
    title = "Self-consistent meta-generalized gradient approximation within the projector-augmented-wave method",
    journal = "Phys. Rev. B",
    volume = "84",
    issue = "3",
    pages = "035117",
    numpages = "12",
    year = "2011",
    month = "Jul",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.84.035117",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.84.035117"
}

Close

Sun2016

Jianwei Sun, Richard C. Remsing, Yubo Zhang, Zhaoru Sun, Adrienn Ruzsinszky, Haowei Peng, Zenghui Yang, Arpita Paul, Umesh Waghmare, Xifan Wu, Michael L. Klein, John P. Perdew
Accurate First-Principles Structures and Energies of Diversely Bonded Systems from an Efficient Density Functional
Nature Chemistry 8, 831–836 (2016)
URL: https://www.nature.com/articles/nchem.2535
bibtex

@article{Sun2016,
    author = "Sun, Jianwei and Remsing, Richard C. and Zhang, Yubo and Sun, Zhaoru and Ruzsinszky, Adrienn and Peng, Haowei and Yang, Zenghui and Paul, Arpita and Waghmare, Umesh and Wu, Xifan and Klein, Michael L. and Perdew, John P.",
    title = "Accurate First-Principles Structures and Energies of Diversely Bonded Systems from an Efficient Density Functional",
    journal = "Nature Chemistry",
    shortjournal = "Nature Chem",
    volume = "8",
    number = "9",
    pages = "831--836",
    publisher = "Nature Publishing Group",
    issn = "1755-4349",
    doi = "10.1038/nchem.2535",
    url = "https://www.nature.com/articles/nchem.2535",
    issue = "9",
    year = "2016"
}

Close

Suryanarayana2018

Phanish Suryanarayana, Phanisri P. Pratapa, Abhiraj Sharma, John E. Pask
SQDFT: Spectral Quadrature method for large-scale parallel \(O(N)\) Kohn–Sham calculations at high temperature
Comput. Phys. Commun. 224, 288–298 (2018)
URL: https://linkinghub.elsevier.com/retrieve/pii/S0010465517304022
bibtex

@article{Suryanarayana2018,
    author = "Suryanarayana, Phanish and Pratapa, Phanisri P. and Sharma, Abhiraj and Pask, John E.",
    title = "{SQDFT}: {Spectral Quadrature} method for large-scale parallel {$O(N)$} {Kohn--Sham} calculations at high temperature",
    volume = "224",
    issn = "00104655",
    shorttitle = "{SQDFT}",
    url = "https://linkinghub.elsevier.com/retrieve/pii/S0010465517304022",
    doi = "10.1016/j.cpc.2017.12.003",
    urldate = "2023-07-26",
    journal = "Comput. Phys. Commun.",
    month = "March",
    year = "2018",
    pages = "288--298"
}

Close

Sutton1953

Paul M. Sutton
The Variation of the Elastic Constants of Crystalline Aluminum with Temperature between 63\(^\circ\) K and 773\(^\circ\) K
Phys. Rev. 91, 816–821 (1953)
URL: https://link.aps.org/doi/10.1103/PhysRev.91.816
bibtex

@article{Sutton1953,
    author = "Sutton, Paul M.",
    title = "The Variation of the Elastic Constants of Crystalline Aluminum with Temperature between 63$^\circ$ K and 773$^\circ$ K",
    journal = "Phys. Rev.",
    volume = "91",
    issue = "4",
    pages = "816--821",
    numpages = "0",
    year = "1953",
    month = "Aug",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRev.91.816",
    url = "https://link.aps.org/doi/10.1103/PhysRev.91.816"
}

Close

Svane1987

A. Svane, E. Antoncik
Theoretical investigation of the isomer shifts of the \(Sn^1\)\(^1\)\(^9\) M"ossbauer isotope
Phys. Rev. B 35, 4611-4624 (1987)
URL: http://dx.doi.org/10.1103/physrevb.35.4611
bibtex

@article{Svane1987,
    author = "Svane, A. and Antoncik, E.",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevb.35.4611",
    month = "April",
    issn = "0163-1829",
    pages = "4611-4624",
    volume = "35",
    doi = "10.1103/physrevb.35.4611",
    publisher = "American Physical Society (APS)",
    number = "10",
    year = "1987",
    title = {Theoretical investigation of the isomer shifts of the $Sn^1$$^1$$^9$ M\"{o}ssbauer isotope},
    journal = "Phys. Rev. B"
}

Close

Svane1997

A. Svane, N. E. Christensen, C. O. Rodriguez, M. Methfessel
Calculations of hyperfine parameters in tin compounds
Phys. Rev. B 55, 12572-12577 (1997)
URL: http://dx.doi.org/10.1103/physrevb.55.12572
bibtex

@article{Svane1997,
    author = "Svane, A. and Christensen, N. E. and Rodriguez, C. O. and Methfessel, M.",
    volume = "55",
    month = "May",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.55.12572",
    number = "18",
    pages = "12572-12577",
    url = "http://dx.doi.org/10.1103/physrevb.55.12572",
    source = "Crossref",
    journal = "Phys. Rev. B",
    year = "1997",
    issn = "0163-1829, 1095-3795",
    title = "Calculations of hyperfine parameters in tin compounds"
}

Close

Swart2009

Marcel Swart, Miquel Solà, F. Matthias Bickelhaupt
A new all-round density functional based on spin states and \(S_N2\) barriers
J. Chem. Phys. 131, 094103 (2009)
URL: http://dx.doi.org/10.1063/1.3213193
bibtex

@article{Swart2009,
    author = "Swart, Marcel and Solà, Miquel and Bickelhaupt, F. Matthias",
    publisher = "AIP Publishing",
    doi = "10.1063/1.3213193",
    title = "A new all-round density functional based on spin states and ${S}\_{N}{2}$ barriers",
    url = "http://dx.doi.org/10.1063/1.3213193",
    journal = "J. Chem. Phys.",
    issn = "0021-9606",
    number = "9",
    volume = "131",
    source = "Crossref",
    year = "2009",
    pages = "094103"
}

Close

Swart2009a

Marcel Swart, Miquel Solà, F. Matthias Bickelhaupt
Switching between OPTX and PBE exchange functionals
Journal of Computational Methods in Sciences and Engineering 9, 69-77 (2009)
URL: https://content.iospress.com/articles/journal-of-computational-methods-in-sciences-and-engineering/jcm00230
bibtex

@article{Swart2009a,
    author = "Swart, Marcel and Solà, Miquel and Bickelhaupt, F. Matthias",
    title = "Switching between OPTX and PBE exchange functionals",
    journal = "Journal of Computational Methods in Sciences and Engineering",
    volume = "9",
    number = "1",
    pages = "69-77",
    year = "2009",
    url = "https://content.iospress.com/articles/journal-of-computational-methods-in-sciences-and-engineering/jcm00230"
}

Close

Swope1982

William C Swope, Hans C Andersen, Peter H Berens, Kent R Wilson
A computer simulation method for the calculation of equilibrium constants for the formation of physical clusters of molecules: Application to small water clusters
J. Chem. Phys. 76, 637–649 (1982)

bibtex

@article{Swope1982,
    author = "Swope, William C and Andersen, Hans C and Berens, Peter H and Wilson, Kent R",
    title = "A computer simulation method for the calculation of equilibrium constants for the formation of physical clusters of molecules: Application to small water clusters",
    journal = "J. Chem. Phys.",
    volume = "76",
    number = "1",
    pages = "637--649",
    year = "1982",
    publisher = "AIP"
}

Close

Tal2021

Alexey Tal, Wei Chen, Alfredo Pasquarello
Vertex function compliant with the Ward identity for quasiparticle self-consistent calculations beyond \(GW\)
Phys. Rev. B 103, L161104 (2021)
DOI: https://doi.org/10.1103/PhysRevB.103.L161104
bibtex

@article{Tal2021,
    author = "Tal, Alexey and Chen, Wei and Pasquarello, Alfredo",
    title = "Vertex function compliant with the Ward identity for quasiparticle self-consistent calculations beyond $GW$",
    journal = "Phys. Rev. B",
    volume = "103",
    pages = "L161104",
    year = "2021",
    doi = "10.1103/PhysRevB.103.L161104"
}

Close

Tantardini2024

Christian Tantardini, Miroslav Iliaš, Matteo Giantomassi, Alexander G. Kvashnin, Valeria Pershina, Xavier Gonze
Generating and grading 34 optimised norm-conserving Vanderbilt pseudopotentials for actinides and super-heavy elements in the PseudoDojo
Comput. Phys. Commun. 295, 109002 (2024)
URL: https://www.sciencedirect.com/science/article/pii/S0010465523003478
bibtex

@article{Tantardini2024,
    author = "Tantardini, Christian and Iliaš, Miroslav and Giantomassi, Matteo and Kvashnin, Alexander G. and Pershina, Valeria and Gonze, Xavier",
    title = "Generating and grading 34 optimised norm-conserving Vanderbilt pseudopotentials for actinides and super-heavy elements in the PseudoDojo",
    journal = "Comput. Phys. Commun.",
    volume = "295",
    pages = "109002",
    year = "2024",
    issn = "0010-4655",
    doi = "https://doi.org/10.1016/j.cpc.2023.109002",
    url = "https://www.sciencedirect.com/science/article/pii/S0010465523003478"
}

Close

Tantardinin2025_Y114

Christian Tantardini, Darina Fazylbekova, Sergey V. Levchenko, Ivan S. Novikov
Quantum modelling of magnetism in strongly correlated materials: Evaluating constrained DFT and the Hubbard model for Y114
Comput. Mater. Sci. 246, 113465 (2025)
URL: https://www.sciencedirect.com/science/article/pii/S0927025624006864
bibtex

@article{Tantardinin2025_Y114,
    author = "Tantardini, Christian and Fazylbekova, Darina and Levchenko, Sergey V. and Novikov, Ivan S.",
    title = "Quantum modelling of magnetism in strongly correlated materials: Evaluating constrained {DFT} and the {Hubbard} model for {Y114}",
    journal = "Comput. Mater. Sci.",
    volume = "246",
    pages = "113465",
    year = "2025",
    issn = "0927-0256",
    doi = "https://doi.org/10.1016/j.commatsci.2024.113465",
    url = "https://www.sciencedirect.com/science/article/pii/S0927025624006864",
    keywords = "Strongly correlated material, Constrained density functional theory, Hubbard model, Magnetism"
}

Close

Tao2003

Jianmin Tao, John P. Perdew, Viktor N. Staroverov, Gustavo E. Scuseria
Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
Phys. Rev. Lett. 91, 146401 (2003)
URL: https://link.aps.org/doi/10.1103/PhysRevLett.91.146401
bibtex

@article{Tao2003,
    author = "Tao, Jianmin and Perdew, John P. and Staroverov, Viktor N. and Scuseria, Gustavo E.",
    title = "Climbing the Density Functional Ladder: Nonempirical Meta--Generalized Gradient Approximation Designed for Molecules and Solids",
    journal = "Phys. Rev. Lett.",
    volume = "91",
    issue = "14",
    pages = "146401",
    numpages = "4",
    year = "2003",
    month = "Sep",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevLett.91.146401",
    url = "https://link.aps.org/doi/10.1103/PhysRevLett.91.146401"
}

Close

Taut1985

M Taut
Frequency moments of the dielectric function for an inhomogeneous electron gas
Journal of Physics C: Solid State Physics 18, 2677 (1985)

bibtex

@article{Taut1985,
    author = "Taut, M",
    title = "Frequency moments of the dielectric function for an inhomogeneous electron gas",
    journal = "Journal of Physics C: Solid State Physics",
    volume = "18",
    number = "13",
    pages = "2677",
    year = "1985",
    publisher = "IOP Publishing"
}

Close

Taylor1997

M. B. Taylor, G. D. Barrera, N. L. Allan, T. H. K. Barron
Free-energy derivatives and structure optimization within quasiharmonic lattice dynamics
Phys. Rev. B 56, 14380 (1997)
URL: https://link.aps.org/doi/10.1103/PhysRevB.56.14380
bibtex

@article{Taylor1997,
    author = "Taylor, M. B. and Barrera, G. D. and Allan, N. L. and Barron, T. H. K.",
    journal = "Phys. Rev. B",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.56.14380",
    doi = "10.1103/PhysRevB.56.14380",
    pages = "14380",
    title = "Free-energy derivatives and structure optimization within quasiharmonic lattice dynamics",
    volume = "56",
    year = "1997"
}

Close

Taylor1999

M. B. Taylor, C. E. Sims, G. D. Barrera, N. L. Allan, W. C. Mackrodt
Quasiharmonic free energy and derivatives for slabs: Oxide surfaces at elevated temperatures
Phys. Rev. B 59, 6742 (1999)
URL: https://link.aps.org/doi/10.1103/PhysRevB.59.6742
bibtex

@article{Taylor1999,
    author = "Taylor, M. B. and Sims, C. E. and Barrera, G. D. and Allan, N. L. and Mackrodt, W. C.",
    journal = "Phys. Rev. B",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.59.6742",
    doi = "10.1103/PhysRevB.59.6742",
    pages = "6742",
    title = "Quasiharmonic free energy and derivatives for slabs: Oxide surfaces at elevated temperatures",
    volume = "59",
    year = "1999"
}

Close

Testlink2019

B builbot
Block Locally Optimal Preconditioned Eigenvalue Xolvers (BLOPEX) in Hypre and PETSc
SIAM J. Sci. Comput. 29, 2224-2239 (2019)
URL: http://dx.doi.orgg/10.1137/060661624
bibtex

@article{Testlink2019,
    author = "builbot, B",
    doi = "10.1137/060661624",
    number = "5",
    pages = "2224-2239",
    source = "Crossref",
    url = "http://dx.doi.orgg/10.1137/060661624",
    volume = "29",
    journal = "SIAM J. Sci. Comput.",
    publisher = "Society for Industrial \\& Applied Mathematics (SIAM)",
    title = "Block Locally Optimal Preconditioned Eigenvalue Xolvers {(BLOPEX)} in Hypre and {PETSc}",
    issn = "1064-8275, 1095-7197",
    year = "2019",
    month = "January"
}

Close

Testlink2019a

P. B. Allen, M. Cardona
Temperature dependence of the direct gap of Si and Ge
Phys. Rev. B 27, 4760-4769 (1983)
URL: https://doi.org/10.1102/physrevb.27.4760
bibtex

@article{Testlink2019a,
    author = "Allen, P. B. and Cardona, M.",
    doi = "10.1103/physrevb.27.4760",
    issn = "0163-1829",
    journal = "Phys. Rev. B",
    month = "April",
    number = "8",
    pages = "4760-4769",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Temperature dependence of the direct gap of Si and Ge",
    url = "https://doi.org/10.1102/physrevb.27.4760",
    volume = "27",
    year = "1983"
}

Close

Testlink2019b

P. B. Allen, T. Berlijn, D. A. Casavant, J. M. Soler
Recovering hidden Bloch character: Unfolding electrons, phonons, and slabs
Phys. Rev. B 87, 085322 (2013)
URL: https://doi.org/10.1103/physrevb.87.085323
bibtex

@article{Testlink2019b,
    author = "Allen, P. B. and Berlijn, T. and Casavant, D. A. and Soler, J. M.",
    doi = "10.1103/physrevb.87.085322",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "February",
    number = "8",
    pages = "085322",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Recovering hidden Bloch character: {Unfolding} electrons, phonons, and slabs",
    url = "https://doi.org/10.1103/physrevb.87.085323",
    volume = "87",
    year = "2013"
}

Close

Thompson2015

A.P. Thompson, L.P. Swiler, C.R. Trott, S.M. Foiles, G.J. Tucker
Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials
J. Comput. Phys. 285, 316–330 (2015)
URL: http://dx.doi.org/10.1016/j.jcp.2014.12.018
bibtex

@article{Thompson2015,
    author = "Thompson, A.P. and Swiler, L.P. and Trott, C.R. and Foiles, S.M. and Tucker, G.J.",
    title = "Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials",
    volume = "285",
    ISSN = "0021-9991",
    url = "http://dx.doi.org/10.1016/j.jcp.2014.12.018",
    DOI = "10.1016/j.jcp.2014.12.018",
    journal = "J. Comput. Phys.",
    publisher = "Elsevier BV",
    year = "2015",
    month = "March",
    pages = "316–330"
}

Close

Thompson2022

Aidan P. Thompson, H. Metin Aktulga, Richard Berger, Dan S. Bolintineanu, W. Michael Brown, Paul S. Crozier, Pieter J. in ’t Veld, Axel Kohlmeyer, Stan G. Moore, Trung Dac Nguyen, Ray Shan, Mark J. Stevens, Julien Tranchida, Christian Trott, Steven J. Plimpton
LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales
Comput. Phys. Commun. 271, 108171 (2022)
URL: http://dx.doi.org/10.1016/j.cpc.2021.108171
bibtex

@article{Thompson2022,
    author = "Thompson, Aidan P. and Aktulga, H. Metin and Berger, Richard and Bolintineanu, Dan S. and Brown, W. Michael and Crozier, Paul S. and in ’t Veld, Pieter J. and Kohlmeyer, Axel and Moore, Stan G. and Nguyen, Trung Dac and Shan, Ray and Stevens, Mark J. and Tranchida, Julien and Trott, Christian and Plimpton, Steven J.",
    title = "LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales",
    volume = "271",
    ISSN = "0010-4655",
    url = "http://dx.doi.org/10.1016/j.cpc.2021.108171",
    DOI = "10.1016/j.cpc.2021.108171",
    journal = "Comput. Phys. Commun.",
    publisher = "Elsevier BV",
    year = "2022",
    month = "February",
    pages = "108171"
}

Close

Thonhauser2009

T. Thonhauser, D. Ceresoli, A. A. Mostofi, N. Marzari, R. Resta, D. Vanderbilt
A converse approach to the calculation of NMR shielding tensors
J. Chem. Phys. 131, 101101 (2009)
URL: https://aip.scitation.org/doi/abs/10.1063/1.3216028
bibtex

@article{Thonhauser2009,
    author = "Thonhauser, T. and Ceresoli, D. and Mostofi, A. A. and Marzari, N. and Resta, R. and Vanderbilt, D.",
    journal = "J. Chem. Phys.",
    pages = "101101",
    title = "A converse approach to the calculation of {NMR} shielding tensors",
    volume = "131",
    year = "2009",
    url = "https://aip.scitation.org/doi/abs/10.1063/1.3216028",
    doi = "10.1063/1.3216028"
}

Close

Thonhauser2009a

Timo Thonhauser, Davide Ceresoli, Arash A Mostofi, Nicola Marzari, Raffaele Resta, David Vanderbilt
A converse approach to the calculation of NMR shielding tensors
J. Chem. Phys. 131, 101101 (2009)
URL: https://doi.org/10.1063/1.3216028
bibtex

@article{Thonhauser2009a,
    author = "Thonhauser, Timo and Ceresoli, Davide and Mostofi, Arash A and Marzari, Nicola and Resta, Raffaele and Vanderbilt, David",
    title = "A converse approach to the calculation of {NMR} shielding tensors",
    journal = "J. Chem. Phys.",
    url = "https://doi.org/10.1063/1.3216028",
    doi = "10.1063/1.3216028",
    volume = "131",
    number = "10",
    year = "2009",
    pages = "101101",
    publisher = "AIP Publishing"
}

Close

Tognetti2008

Vincent Tognetti, Pietro Cortona, Carlo Adamo
Increasing physical constraints and improving performances in a parameter-free GGA functional
Chemical Physics Letters 460, 536-539 (2008)
URL: http://dx.doi.org/10.1016/j.cplett.2008.06.032
bibtex

@article{Tognetti2008,
    author = "Tognetti, Vincent and Cortona, Pietro and Adamo, Carlo",
    publisher = "Elsevier BV",
    doi = "10.1016/j.cplett.2008.06.032",
    title = "Increasing physical constraints and improving performances in a parameter-free {GGA} functional",
    url = "http://dx.doi.org/10.1016/j.cplett.2008.06.032",
    journal = "Chemical Physics Letters",
    issn = "0009-2614",
    number = "4-6",
    month = "July",
    volume = "460",
    source = "Crossref",
    year = "2008",
    pages = "536-539"
}

Close

Tognetti2008a

Vincent Tognetti, Pietro Cortona, Carlo Adamo
A new parameter-free correlation functional based on an average atomic reduced density gradient analysis
J. Chem. Phys. 128, 034101 (2008)
URL: http://dx.doi.org/10.1063/1.2816137
bibtex

@article{Tognetti2008a,
    author = "Tognetti, Vincent and Cortona, Pietro and Adamo, Carlo",
    publisher = "AIP Publishing",
    doi = "10.1063/1.2816137",
    title = "A new parameter-free correlation functional based on an average atomic reduced density gradient analysis",
    url = "http://dx.doi.org/10.1063/1.2816137",
    journal = "J. Chem. Phys.",
    issn = "0021-9606, 1089-7690",
    number = "3",
    month = "January",
    volume = "128",
    source = "Crossref",
    year = "2008",
    pages = "034101"
}

Close

Tognetti2009

Vincent Tognetti, Carlo Adamo
Optimized GGA Functional for Proton Transfer Reactions
J. Phys. Chem. A 113, 14415-14419 (2009)
URL: http://dx.doi.org/10.1021/jp903672e
bibtex

@article{Tognetti2009,
    author = "Tognetti, Vincent and Adamo, Carlo",
    publisher = "American Chemical Society (ACS)",
    doi = "10.1021/jp903672e",
    title = "Optimized {GGA} Functional for Proton Transfer Reactions",
    url = "http://dx.doi.org/10.1021/jp903672e",
    journal = "J. Phys. Chem. A",
    issn = "1089-5639, 1520-5215",
    number = "52",
    month = "December",
    volume = "113",
    source = "Crossref",
    year = "2009",
    pages = "14415-14419"
}

Close

Torrent2008

Marc Torrent, François Jollet, François Bottin, Gilles Zérah, Xavier Gonze
Implementation of the projector augmented-wave method in the ABINIT code: Application to the study of iron under pressure
Comput. Mater. Sci. 42, 337-351 (2008)
URL: https://doi.org/10.1016/j.commatsci.2007.07.020
bibtex

@article{Torrent2008,
    author = "Torrent, Marc and Jollet, François and Bottin, François and Zérah, Gilles and Gonze, Xavier",
    doi = "10.1016/j.commatsci.2007.07.020",
    issn = "0927-0256",
    journal = "Comput. Mater. Sci.",
    month = "April",
    number = "2",
    pages = "337-351",
    publisher = "Elsevier BV",
    source = "Crossref",
    title = "Implementation of the projector augmented-wave method in the {ABINIT} code: {Application} to the study of iron under pressure",
    url = "https://doi.org/10.1016/j.commatsci.2007.07.020",
    volume = "42",
    year = "2008"
}

Close

Torrent2010

Marc Torrent, N.A.W. Holzwarth, François Jollet, David Harris, Nicholas Lepley, Xiao Xu
Electronic structure packages: Two implementations of the projector augmented wave (PAW) formalism
Comput. Phys. Commun. 181, 1862-1867 (2010)
URL: http://dx.doi.org/10.1016/j.cpc.2010.07.036
bibtex

@article{Torrent2010,
    author = "Torrent, Marc and Holzwarth, N.A.W. and Jollet, François and Harris, David and Lepley, Nicholas and Xu, Xiao",
    publisher = "Elsevier BV",
    doi = "10.1016/j.cpc.2010.07.036",
    title = "Electronic structure packages: {Two} implementations of the projector augmented wave {(PAW)} formalism",
    url = "http://dx.doi.org/10.1016/j.cpc.2010.07.036",
    journal = "Comput. Phys. Commun.",
    issn = "0010-4655",
    number = "11",
    month = "November",
    volume = "181",
    source = "Crossref",
    year = "2010",
    pages = "1862-1867"
}

Close

Tozer1997

David J. Tozer, Nicholas C. Handy, William H. Green
Exchange-correlation functionals from ab initio electron densities
Chemical Physics Letters 273, 183-194 (1997)
URL: http://dx.doi.org/10.1016/s0009-2614(97)00586-1
bibtex

@article{Tozer1997,
    author = "Tozer, David J. and Handy, Nicholas C. and Green, William H.",
    publisher = "Elsevier BV",
    doi = "10.1016/s0009-2614(97)00586-1",
    title = "Exchange-correlation functionals from ab initio electron densities",
    url = "http://dx.doi.org/10.1016/s0009-2614(97)00586-1",
    journal = "Chemical Physics Letters",
    issn = "0009-2614",
    number = "3-4",
    month = "July",
    volume = "273",
    source = "Crossref",
    year = "1997",
    pages = "183-194"
}

Close

Tozer1998

David J. Tozer, Nicholas C. Handy
The development of new exchange-correlation functionals
J. Chem. Phys. 108, 2545-2555 (1998)
URL: http://dx.doi.org/10.1063/1.475638
bibtex

@article{Tozer1998,
    author = "Tozer, David J. and Handy, Nicholas C.",
    publisher = "AIP Publishing",
    doi = "10.1063/1.475638",
    title = "The development of new exchange-correlation functionals",
    url = "http://dx.doi.org/10.1063/1.475638",
    journal = "J. Chem. Phys.",
    issn = "0021-9606, 1089-7690",
    number = "6",
    month = "February",
    volume = "108",
    source = "Crossref",
    year = "1998",
    pages = "2545-2555"
}

Close

Tozer1998a

David J. Tozer, Nicholas C. Handy
Development of New Exchange-Correlation Functionals. 2
J. Phys. Chem. A 102, 3162-3168 (1998)
URL: http://dx.doi.org/10.1021/jp980259s
bibtex

@article{Tozer1998a,
    author = "Tozer, David J. and Handy, Nicholas C.",
    publisher = "American Chemical Society (ACS)",
    doi = "10.1021/jp980259s",
    title = "Development of New Exchange-Correlation Functionals. 2",
    url = "http://dx.doi.org/10.1021/jp980259s",
    journal = "J. Phys. Chem. A",
    issn = "1089-5639, 1520-5215",
    number = "18",
    month = "April",
    volume = "102",
    source = "Crossref",
    year = "1998",
    pages = "3162-3168"
}

Close

Tran2009

Fabien Tran, Peter Blaha
Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential
Phys. Rev. Lett. 102, 226401 (2009)
URL: https://doi.org/10.1103/physrevlett.102.226401
bibtex

@article{Tran2009,
    author = "Tran, Fabien and Blaha, Peter",
    doi = "10.1103/physrevlett.102.226401",
    issn = "0031-9007, 1079-7114",
    journal = "Phys. Rev. Lett.",
    month = "June",
    number = "22",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential",
    url = "https://doi.org/10.1103/physrevlett.102.226401",
    volume = "102",
    year = "2009",
    pages = "226401"
}

Close

Tremblay2017

Andr'e-Marie Tremblay
Probl'eme 'a N-corps (2017)
URL: https://www.physique.usherbrooke.ca/pages/en/node/3436
bibtex

@misc{Tremblay2017,
    author = "Tremblay, Andr\'e-Marie",
    title = "Probl\'eme \'a N-corps",
    note = "Notes de cours",
    howpublished = {available <a href="https://www.physique.usherbrooke.ca/pages/en/node/3436">here</a>},
    url = "https://www.physique.usherbrooke.ca/pages/en/node/3436",
    year = "2017"
}

Close

Trinquet2025Aug

Victor Trinquet, Matthew L. Evans, Gian-Marco Rignanese
Accelerating the discovery of high-performance nonlinear optical materials using active learning and high-throughput screening
J. Mater. Chem. C 13, 18197–18212 (2025)
DOI: https://doi.org/10.1039/D5TC01335F
bibtex

@article{Trinquet2025Aug,
    author = "Trinquet, Victor and Evans, Matthew L. and Rignanese, Gian-Marco",
    title = "{Accelerating the discovery of high-performance nonlinear optical materials using active learning and high-throughput screening}",
    journal = "J. Mater. Chem. C",
    volume = "13",
    number = "35",
    pages = "18197--18212",
    year = "2025",
    month = "September",
    issn = "2050-7526",
    publisher = "The Royal Society of Chemistry",
    doi = "10.1039/D5TC01335F"
}

Close

Troullier1991

N. Troullier, José Luriaas Martins
Efficient pseudopotentials for plane-wave calculations
Phys. Rev. B 43, 1993-2006 (1991)
URL: https://doi.org/10.1103/physrevb.43.1993
bibtex

@article{Troullier1991,
    author = "Troullier, N. and Martins, José Luriaas",
    title = "Efficient pseudopotentials for plane-wave calculations",
    journal = "Phys. Rev. B",
    volume = "43",
    issue = "3",
    pages = "1993-2006",
    numpages = "0",
    year = "1991",
    month = "January",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.43.1993",
    url = "https://doi.org/10.1103/physrevb.43.1993",
    number = "3",
    source = "Crossref",
    issn = "0163-1829, 1095-3795"
}

Close

Trueblood1996

K. N. Trueblood, H.-B. B{"{u}}rgi, H. Burzlaff, J. D. Dunitz, C. M. Gramaccioli, H. H. Schulz, U. Shmueli, S. C. Abrahams
Atomic Dispacement Parameter Nomenclature. Report of a Subcommittee on Atomic Displacement Parameter Nomenclature
Acta Crystallographica Section A 52, 770–781 (1996)
URL: https://doi.org/10.1107/S0108767396005697
bibtex

@article{Trueblood1996,
    author = {Trueblood, K. N. and B{\"{u}}rgi, H.-B. and Burzlaff, H. and Dunitz, J. D. and Gramaccioli, C. M. and Schulz, H. H. and Shmueli, U. and Abrahams, S. C.},
    title = "{Atomic Dispacement Parameter Nomenclature. Report of a Subcommittee on Atomic Displacement Parameter Nomenclature}",
    journal = "Acta Crystallographica Section A",
    year = "1996",
    volume = "52",
    number = "5",
    pages = "770--781",
    month = "Sep",
    doi = "10.1107/S0108767396005697",
    url = "https://doi.org/10.1107/S0108767396005697"
}

Close

Tsuneda1999

Takao Tsuneda, Toshihisa Suzumura, Kimihiko Hirao
A reexamination of exchange energy functionals
J. Chem. Phys. 111, 5656-5667 (1999)
URL: http://dx.doi.org/10.1063/1.479954
bibtex

@article{Tsuneda1999,
    author = "Tsuneda, Takao and Suzumura, Toshihisa and Hirao, Kimihiko",
    publisher = "AIP Publishing",
    doi = "10.1063/1.479954",
    title = "A reexamination of exchange energy functionals",
    url = "http://dx.doi.org/10.1063/1.479954",
    journal = "J. Chem. Phys.",
    issn = "0021-9606, 1089-7690",
    number = "13",
    month = "October",
    volume = "111",
    source = "Crossref",
    year = "1999",
    pages = "5656-5667"
}

Close

Tuckerman1996

Mark E. Tuckerman, Dominik Marx, Michael L. Klein, Michele Parrinello
Efficient and general algorithms for path integral Car–Parrinello molecular dynamics
J. Chem. Phys. 104, 5579-5588 (1996)
URL: https://doi.org/10.1063/1.471771
bibtex

@article{Tuckerman1996,
    author = "Tuckerman, Mark E. and Marx, Dominik and Klein, Michael L. and Parrinello, Michele",
    doi = "10.1063/1.471771",
    issn = "0021-9606, 1089-7690",
    journal = "J. Chem. Phys.",
    month = "April",
    number = "14",
    pages = "5579-5588",
    publisher = "AIP Publishing",
    source = "Crossref",
    title = "Efficient and general algorithms for path integral {Car–Parrinello} molecular dynamics",
    url = "https://doi.org/10.1063/1.471771",
    volume = "104",
    year = "1996"
}

Close

Tuomisto2013

Filip Tuomisto, Ilja Makkonen
Defect identification in semiconductors with positron annihilation: Experiment and theory
Rev. Mod. Phys. 85, 1583-1631 (2013)
URL: https://doi.org/10.1103/revmodphys.85.1583
bibtex

@article{Tuomisto2013,
    author = "Tuomisto, Filip and Makkonen, Ilja",
    doi = "10.1103/revmodphys.85.1583",
    issn = "0034-6861, 1539-0756",
    journal = "Rev. Mod. Phys.",
    month = "November",
    number = "4",
    pages = "1583-1631",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Defect identification in semiconductors with positron annihilation: {Experiment} and theory",
    url = "https://doi.org/10.1103/revmodphys.85.1583",
    volume = "85",
    year = "2013"
}

Close

Uehara2000

Kentaro Uehara, John S. Tse
Calculations of transport properties with the linearized augmented plane-wave method
Phys. Rev. B 61, 1639-1642 (2000)
URL: https://doi.org/10.1103/physrevb.61.1639
bibtex

@article{Uehara2000,
    author = "Uehara, Kentaro and Tse, John S.",
    doi = "10.1103/physrevb.61.1639",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "January",
    number = "3",
    pages = "1639-1642",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Calculations of transport properties with the linearized augmented plane-wave method",
    url = "https://doi.org/10.1103/physrevb.61.1639",
    volume = "61",
    year = "2000"
}

Close

Uhrin2021

Martin Uhrin, Sebastiaan P Huber, Jusong Yu, Nicola Marzari, Giovanni Pizzi
Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows
Comput. Mater. Sci. 187, 110086 (2021)
DOI: https://doi.org/10.1016/j.commatsci.2020.110086
bibtex

@article{Uhrin2021,
    author = "Uhrin, Martin and Huber, Sebastiaan P and Yu, Jusong and Marzari, Nicola and Pizzi, Giovanni",
    title = "Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows",
    journal = "Comput. Mater. Sci.",
    volume = "187",
    pages = "110086",
    year = "2021",
    doi = "10.1016/j.commatsci.2020.110086"
}

Close

Ullrich2011

Carsten A. Ullrich
Time-Dependent Density-Functional Theory
Oxford University Press (2011)isbn: 9780199563029
URL: https://doi.org/10.1093/acprof:oso/9780199563029.001.0001
bibtex

@book{Ullrich2011,
    author = "Ullrich, Carsten A.",
    title = "Time-Dependent Density-Functional Theory",
    subtitle = "Concepts and Applications",
    publisher = "Oxford University Press",
    year = "2011",
    isbn = "9780199563029",
    doi = "10.1093/acprof:oso/9780199563029.001.0001",
    url = "https://doi.org/10.1093/acprof:oso/9780199563029.001.0001"
}

Close

Umari2003

P. Umari, Xavier Gonze, Alfredo Pasquarello
Concentration of Small Ring Structures in Vitreous Silica from a First-Principles Analysis of the Raman Spectrum
Phys. Rev. Lett. 90, 027401 (2003)
URL: http://dx.doi.org/10.1103/physrevlett.90.027401
bibtex

@article{Umari2003,
    author = "Umari, P. and Gonze, Xavier and Pasquarello, Alfredo",
    doi = "10.1103/physrevlett.90.027401",
    number = "2",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevlett.90.027401",
    volume = "90",
    journal = "Phys. Rev. Lett.",
    publisher = "American Physical Society (APS)",
    title = "Concentration of Small Ring Structures in Vitreous Silica from a First-Principles Analysis of the {Raman} Spectrum",
    issn = "0031-9007, 1079-7114",
    year = "2003",
    pages = "027401",
    numpages = "4",
    month = "January"
}

Close

Umari2004

P. Umari, Xavier Gonze, Alfredo Pasquarello
Density-functional perturbational theory for dielectric tensors in the ultrasoft pseudopotential scheme
Phys. Rev. B 69, 235102 (2004)
URL: https://link.aps.org/doi/10.1103/PhysRevB.69.235102
bibtex

@article{Umari2004,
    author = "Umari, P. and Gonze, Xavier and Pasquarello, Alfredo",
    title = "Density-functional perturbational theory for dielectric tensors in the ultrasoft pseudopotential scheme",
    journal = "Phys. Rev. B",
    volume = "69",
    issue = "23",
    pages = "235102",
    numpages = "11",
    year = "2004",
    month = "Jun",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.69.235102",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.69.235102"
}

Close

Vaara2003relativistic

Juha Vaara, Pekka Pyykk"{o}
Relativistic, nearly basis-set-limit nuclear magnetic shielding constants of the rare gases He–Rn: A way to absolute nuclear magnetic resonance shielding scales
J. Chem. Phys. 118, 2973–2976 (2003)
URL: https://doi.org/10.1063/1.1545718
bibtex

@article{Vaara2003relativistic,
    author = {Vaara, Juha and Pyykk\"{o}, Pekka},
    title = "Relativistic, nearly basis-set-limit nuclear magnetic shielding constants of the rare gases {He--Rn}: A way to absolute nuclear magnetic resonance shielding scales",
    journal = "J. Chem. Phys.",
    volume = "118",
    number = "7",
    pages = "2973--2976",
    year = "2003",
    publisher = "American Institute of Physics",
    url = "https://doi.org/10.1063/1.1545718"
}

Close

VanLeeuwen1994

R. van Leeuwen, E. J. Baerends
Exchange-correlation potential with correct asymptotic behavior
Phys. Rev. A 49, 2421–2431 (1994)
URL: https://link.aps.org/doi/10.1103/PhysRevA.49.2421
bibtex

@article{VanLeeuwen1994,
    author = "van Leeuwen, R. and Baerends, E. J.",
    title = "Exchange-correlation potential with correct asymptotic behavior",
    journal = "Phys. Rev. A",
    volume = "49",
    issue = "4",
    pages = "2421--2431",
    numpages = "0",
    year = "1994",
    month = "Apr",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevA.49.2421",
    url = "https://link.aps.org/doi/10.1103/PhysRevA.49.2421"
}

Close

VanLeeuwen1999

R. van Leeuwen
Mapping from Densities to Potentials in Time-Dependent Density-Functional Theory
Phys. Rev. Lett. 82, 3863 (1999)
URL: https://doi.org/10.1103/PhysRevLett.82.3863
bibtex

@article{VanLeeuwen1999,
    author = "van Leeuwen, R.",
    title = "Mapping from Densities to Potentials in Time-Dependent Density-Functional Theory",
    journal = "Phys. Rev. Lett.",
    volume = "82",
    pages = "3863",
    year = "1999",
    doi = "10.1103/PhysRevLett.82.3863",
    url = "https://doi.org/10.1103/PhysRevLett.82.3863"
}

Close

Vanden2006

Eric Vanden-Eijnden, Giovanni Ciccotti
Second-order integrators for Langevin equations with holonomic constraints
Chemical physics letters 429, 310–316 (2006)

bibtex

@article{Vanden2006,
    author = "Vanden-Eijnden, Eric and Ciccotti, Giovanni",
    title = "Second-order integrators for Langevin equations with holonomic constraints",
    journal = "Chemical physics letters",
    volume = "429",
    number = "1-3",
    pages = "310--316",
    year = "2006",
    publisher = "Elsevier"
}

Close

Vanderbilt1993

David Vanderbilt, R. D. King-Smith
Electric polarization as a bulk quantity and its relation to surface charge
Phys. Rev. B 48, 4442-4455 (1993)
URL: http://dx.doi.org/10.1103/physrevb.48.4442
bibtex

@article{Vanderbilt1993,
    author = "Vanderbilt, David and King-Smith, R. D.",
    doi = "10.1103/physrevb.48.4442",
    number = "7",
    pages = "4442-4455",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevb.48.4442",
    volume = "48",
    journal = "Phys. Rev. B",
    publisher = "American Physical Society (APS)",
    title = "Electric polarization as a bulk quantity and its relation to surface charge",
    issn = "0163-1829, 1095-3795",
    year = "1993",
    month = "August"
}

Close

Vanderbilt1998

D. Vanderbilt, R. D. King-Smith
Electronic polarization in the ultrasoft pseudopotential formalism
arXiv/cond-mat 9801, (1998)
URL: https://arxiv.org/abs/cond-mat/9801177
bibtex

@article{Vanderbilt1998,
    author = "Vanderbilt, D. and King-Smith, R. D.",
    journal = "arXiv/cond-mat",
    title = "Electronic polarization in the ultrasoft pseudopotential formalism",
    url = "https://arxiv.org/abs/cond-mat/9801177",
    volume = "9801",
    year = "1998"
}

Close

Vanderbilt2000

D Vanderbilt
Berry-phase theory of proper piezoelectric response
Journal of Physics and Chemistry of Solids 61, 147 - 151 (2000)
URL: http://www.sciencedirect.com/science/article/pii/S0022369799002735
bibtex

@article{Vanderbilt2000,
    author = "Vanderbilt, D",
    title = "Berry-phase theory of proper piezoelectric response",
    journal = "Journal of Physics and Chemistry of Solids",
    volume = "61",
    number = "2",
    pages = "147 - 151",
    year = "2000",
    issn = "0022-3697",
    doi = "https://doi.org/10.1016/S0022-3697(99)00273-5",
    url = "http://www.sciencedirect.com/science/article/pii/S0022369799002735",
    keywords = "Berry phase"
}

Close

Vanderbilt2018

David Vanderbilt
Berry Phases in Electronic Structure Theory: Electric Polarization, Orbital Magnetization and Topological Insulators
Cambridge University Press (2018)

bibtex

@book{Vanderbilt2018,
    author = "Vanderbilt, David",
    title = "Berry Phases in Electronic Structure Theory: Electric Polarization, Orbital Magnetization and Topological Insulators",
    year = "2018",
    publisher = "Cambridge University Press"
}

Close

Vansetten2018

M. J. Van Setten, Matteo Giantomassi, Eric Bousquet, Matthieu J Verstraete, Donald R Hamann, Xavier Gonze, G-M Rignanese
The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table
Comput. Phys. Commun. 226, 39–54 (2018)
DOI: https://doi.org/10.1016/j.cpc.2018.01.012
bibtex

@article{Vansetten2018,
    author = "Van Setten, M. J. and Giantomassi, Matteo and Bousquet, Eric and Verstraete, Matthieu J and Hamann, Donald R and Gonze, Xavier and Rignanese, G-M",
    title = "The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table",
    journal = "Comput. Phys. Commun.",
    volume = "226",
    pages = "39--54",
    year = "2018",
    publisher = "Elsevier",
    doi = "10.1016/j.cpc.2018.01.012"
}

Close

Vantroeye2016

Benoit Van Troeye, Marc Torrent, Xavier Gonze
Interatomic force constants including the DFT-D dispersion contribution
Phys. Rev. B 93, 144304 (2016)
URL: https://doi.org/10.1103/physrevb.93.144304
bibtex

@article{Vantroeye2016,
    author = "Van Troeye, Benoit and Torrent, Marc and Gonze, Xavier",
    doi = "10.1103/physrevb.93.144304",
    issn = "2469-9950, 2469-9969",
    journal = "Phys. Rev. B",
    month = "April",
    number = "14",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Interatomic force constants including the {DFT}-D dispersion contribution",
    url = "https://doi.org/10.1103/physrevb.93.144304",
    volume = "93",
    year = "2016",
    pages = "144304"
}

Close

Vasilchenko2022

Vasilii Vasilchenko, Andriy Zhugayevych, Xavier Gonze
Variational Polaron Equations Applied to the Anisotropic Fr"ohlich Model
Phys. Rev. B 105, 214301 (2022)
URL: https://link.aps.org/doi/10.1103/PhysRevB.105.214301
bibtex

@article{Vasilchenko2022,
    author = "Vasilchenko, Vasilii and Zhugayevych, Andriy and Gonze, Xavier",
    journal = "Phys. Rev. B",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.105.214301",
    doi = "10.1103/PhysRevB.105.214301",
    pages = "214301",
    title = {Variational Polaron Equations Applied to the Anisotropic {F}r\"ohlich Model},
    volume = "105",
    year = "2022"
}

Close

Vasilchenko2024

Vasilii Vasilchenko, Xavier Gonze
Polarons in the cubic generalized Fr"ohlich model: Spontaneous symmetry breaking
Physical Review B 109, (2024)
URL: http://dx.doi.org/10.1103/PhysRevB.109.184301
bibtex

@article{Vasilchenko2024,
    author = "Vasilchenko, Vasilii and Gonze, Xavier",
    title = {Polarons in the cubic generalized Fr\"{o}hlich model: Spontaneous symmetry breaking},
    volume = "109",
    ISSN = "2469-9969",
    url = "http://dx.doi.org/10.1103/PhysRevB.109.184301",
    DOI = "10.1103/physrevb.109.184301",
    number = "18",
    journal = "Physical Review B",
    publisher = "American Physical Society (APS)",
    year = "2024",
    month = "May"
}

Close

Vasilchenko2025

Vasilii Vasilchenko, Matteo Giantomassi, Samuel Ponc'e, Xavier Gonze
Variational first-principles approach to self-trapped polarons
Phys. Rev. B 112, 014314 (2025)
URL: https://link.aps.org/doi/10.1103/12b6-yj6n
bibtex

@article{Vasilchenko2025,
    author = "Vasilchenko, Vasilii and Giantomassi, Matteo and Ponc\'e, Samuel and Gonze, Xavier",
    title = "Variational first-principles approach to self-trapped polarons",
    journal = "Phys. Rev. B",
    volume = "112",
    issue = "1",
    pages = "014314",
    numpages = "17",
    year = "2025",
    month = "Jul",
    publisher = "American Physical Society",
    doi = "10.1103/12b6-yj6n",
    url = "https://link.aps.org/doi/10.1103/12b6-yj6n"
}

Close

Vasiliev1998

Igor Vasiliev, Serdar "{O}\u{g}"{u}t, James R. Chelikowsky
Ab InitioExcitation Spectra and Collective Electronic Response in Atoms and Clusters
Phys. Rev. Lett. 82, 1919-1922 (1999)
URL: https://doi.org/10.1103/physrevlett.82.1919
bibtex

@article{Vasiliev1998,
    author = {Vasiliev, Igor and \"{O}\u{g}\"{u}t, Serdar and Chelikowsky, James R.},
    doi = "10.1103/physrevlett.82.1919",
    issn = "0031-9007, 1079-7114",
    journal = "Phys. Rev. Lett.",
    month = "March",
    number = "9",
    pages = "1919-1922",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Ab {InitioExcitation} Spectra and Collective Electronic Response in Atoms and Clusters",
    url = "https://doi.org/10.1103/physrevlett.82.1919",
    volume = "82",
    year = "1999"
}

Close

Vaugier2012

Loïg Vaugier, Hong Jiang, Silke Biermann
HubbardUand Hund exchangeJin transition metal oxides: Screening versus localization trends from constrained random phase approximation
Phys. Rev. B 86, 165105 (2012)
URL: https://doi.org/10.1103/physrevb.86.165105
bibtex

@article{Vaugier2012,
    author = "Vaugier, Loïg and Jiang, Hong and Biermann, Silke",
    doi = "10.1103/physrevb.86.165105",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "October",
    number = "16",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "{HubbardUand} Hund {exchangeJin} transition metal oxides: {Screening} versus localization trends from constrained random phase approximation",
    url = "https://doi.org/10.1103/physrevb.86.165105",
    volume = "86",
    year = "2012",
    pages = "165105"
}

Close

Veithen2002

M. Veithen, X. Gonze, Ph. Ghosez
Electron localization: Band-by-band decomposition and application to oxides
Phys. Rev. B 66, 235113 (2002)
URL: https://doi.org/10.1103/physrevb.66.235113
bibtex

@article{Veithen2002,
    author = "Veithen, M. and Gonze, X. and Ghosez, Ph.",
    doi = "10.1103/physrevb.66.235113",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "December",
    number = "23",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Electron localization: {{Band}-by-band} decomposition and application to oxides",
    url = "https://doi.org/10.1103/physrevb.66.235113",
    volume = "66",
    year = "2002",
    pages = "235113"
}

Close

Veithen2005

M. Veithen, X. Gonze, Ph. Ghosez
Nonlinear optical susceptibilities, Raman efficiencies, and electro-optic tensors from first-principles density functional perturbation theory
Phys. Rev. B 71, 125107 (2005)
URL: https://doi.org/10.1103/physrevb.71.125107
bibtex

@article{Veithen2005,
    author = "Veithen, M. and Gonze, X. and Ghosez, Ph.",
    doi = "10.1103/physrevb.71.125107",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "March",
    number = "12",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Nonlinear optical susceptibilities, Raman efficiencies, and electro-optic tensors from first-principles density functional perturbation theory",
    url = "https://doi.org/10.1103/physrevb.71.125107",
    volume = "71",
    year = "2005",
    pages = "125107"
}

Close

Veithen2005a

M. Veithen, Ph. Ghosez
Temperature dependence of the electro-optic tensor and refractive indices of \(BaTiO_3\) from first principles
Phys. Rev. B 71, 132101 (2005)
URL: https://doi.org/10.1103/physrevb.71.132101
bibtex

@article{Veithen2005a,
    author = "Veithen, M. and Ghosez, Ph.",
    doi = "10.1103/physrevb.71.132101",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "April",
    number = "13",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Temperature dependence of the electro-optic tensor and refractive indices of ${{BaTiO}}\_{3}$ from first principles",
    url = "https://doi.org/10.1103/physrevb.71.132101",
    volume = "71",
    year = "2005",
    pages = "132101"
}

Close

Verdi2015

Carla Verdi, Feliciano Giustino
Fr"ohlich Electron-Phonon Vertex from First Principles
Phys. Rev. Lett. 115, 176401 (2015)
URL: https://link.aps.org/doi/10.1103/PhysRevLett.115.176401
bibtex

@article{Verdi2015,
    author = "Verdi, Carla and Giustino, Feliciano",
    title = {Fr\"ohlich Electron-Phonon Vertex from First Principles},
    journal = "Phys. Rev. Lett.",
    volume = "115",
    issue = "17",
    pages = "176401",
    numpages = "5",
    year = "2015",
    month = "Oct",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevLett.115.176401",
    url = "https://link.aps.org/doi/10.1103/PhysRevLett.115.176401"
}

Close

Verstraete2002

Matthieu Verstraete, Xavier Gonze
Smearing scheme for finite-temperature electronic-structure calculations
Phys. Rev. B 65, 035111 (2001)
URL: https://link.aps.org/doi/10.1103/PhysRevB.65.035111
bibtex

@article{Verstraete2002,
    author = "Verstraete, Matthieu and Gonze, Xavier",
    title = "Smearing scheme for finite-temperature electronic-structure calculations",
    journal = "Phys. Rev. B",
    volume = "65",
    issue = "3",
    pages = "035111",
    numpages = "6",
    year = "2001",
    month = "Dec",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.65.035111",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.65.035111"
}

Close

VietAhn2019

Viet-Anh Ha, Guodong Yu, Francesco Ricci, Diana Dahliah, Michiel J. van Setten, Matteo Giantomassi, Gian-Marco Rignanese, Geoffroy Hautier
Computationally driven high-throughput identification of CaTe and \(\mathrmLi_3\mathrmSb\) as promising candidates for high-mobility \(p\)-type transparent conducting materials
Phys. Rev. Materials 3, 034601 (2019)
URL: https://link.aps.org/doi/10.1103/PhysRevMaterials.3.034601
bibtex

@article{VietAhn2019,
    author = "Ha, Viet-Anh and Yu, Guodong and Ricci, Francesco and Dahliah, Diana and van Setten, Michiel J. and Giantomassi, Matteo and Rignanese, Gian-Marco and Hautier, Geoffroy",
    title = "Computationally driven high-throughput identification of CaTe and ${\mathrm{Li}}\_{3}\mathrm{Sb}$ as promising candidates for high-mobility $p$-type transparent conducting materials",
    journal = "Phys. Rev. Materials",
    volume = "3",
    issue = "3",
    pages = "034601",
    numpages = "11",
    year = "2019",
    month = "Mar",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevMaterials.3.034601",
    url = "https://link.aps.org/doi/10.1103/PhysRevMaterials.3.034601"
}

Close

Vitos2000

L. Vitos, B. Johansson, J. Kollár, H. L. Skriver
Exchange energy in the local Airy gas approximation
Phys. Rev. B 62, 10046-10050 (2000)
URL: http://dx.doi.org/10.1103/physrevb.62.10046
bibtex

@article{Vitos2000,
    author = "Vitos, L. and Johansson, B. and Kollár, J. and Skriver, H. L.",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.62.10046",
    title = "Exchange energy in the local Airy gas approximation",
    url = "http://dx.doi.org/10.1103/physrevb.62.10046",
    journal = "Phys. Rev. B",
    issn = "0163-1829, 1095-3795",
    number = "15",
    month = "October",
    volume = "62",
    source = "Crossref",
    year = "2000",
    pages = "10046-10050"
}

Close

Vogel1995

Dirk Vogel, Peter Kr"uger, Johannes Pollmann
Ab initio electronic-structure calculations for II-VI semiconductors using self-interaction-corrected pseudopotentials
Phys. Rev. B 52, R14316–R14319 (1995)
URL: https://link.aps.org/doi/10.1103/PhysRevB.52.R14316
bibtex

@article{Vogel1995,
    author = {Vogel, Dirk and Kr\"uger, Peter and Pollmann, Johannes},
    title = "Ab initio electronic-structure calculations for II-VI semiconductors using self-interaction-corrected pseudopotentials",
    journal = "Phys. Rev. B",
    volume = "52",
    issue = "20",
    pages = "R14316--R14319",
    numpages = "0",
    year = "1995",
    month = "Nov",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.52.R14316",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.52.R14316"
}

Close

Vogl1976

P. Vogl
Microscopic theory of electron-phonon interaction in insulators or semiconductors
Phys._Rev.B 13, 694–704 (1976)
URL: https://link.aps.org/doi/10.1103/PhysRevB.13.694
bibtex

@article{Vogl1976,
    author = "Vogl, P.",
    title = "Microscopic theory of electron-phonon interaction in insulators or semiconductors",
    volume = "13",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.13.694",
    doi = "10.1103/PhysRevB.13.694",
    number = "2",
    urldate = "2019-07-23",
    journal = "Phys.\textasciitilde Rev.\textasciitilde B",
    month = "January",
    year = "1976",
    pages = "694--704"
}

Close

VonDerLinden1988

Wolfgang von der Linden, Peter Horsch
Precise quasiparticle energies and Hartree-Fock bands of semiconductors and insulators
Phys. Rev. B 37, 8351–8362 (1988)
URL: https://link.aps.org/doi/10.1103/PhysRevB.37.8351
bibtex

@article{VonDerLinden1988,
    author = "von der Linden, Wolfgang and Horsch, Peter",
    title = "Precise quasiparticle energies and Hartree-Fock bands of semiconductors and insulators",
    journal = "Phys. Rev. B",
    volume = "37",
    issue = "14",
    pages = "8351--8362",
    numpages = "0",
    year = "1988",
    month = "May",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.37.8351",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.37.8351"
}

Close

Voorhis1998

Troy Van Voorhis, Gustavo E. Scuseria
A novel form for the exchange-correlation energy functional
J. Chem. Phys. 109, 400-410 (1998)
URL: http://dx.doi.org/10.1063/1.476577
bibtex

@article{Voorhis1998,
    author = "Van Voorhis, Troy and Scuseria, Gustavo E.",
    publisher = "AIP Publishing",
    doi = "10.1063/1.476577",
    title = "A novel form for the exchange-correlation energy functional",
    url = "http://dx.doi.org/10.1063/1.476577",
    journal = "J. Chem. Phys.",
    issn = "0021-9606, 1089-7690",
    number = "2",
    month = "July",
    volume = "109",
    source = "Crossref",
    year = "1998",
    pages = "400-410"
}

Close

Vosko1980

S. H. Vosko, L. Wilk, M. Nusair
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: A critical analysis
Can. J. Phys. 58, 1200-1211 (1980)
URL: http://dx.doi.org/10.1139/p80-159
bibtex

@article{Vosko1980,
    author = "Vosko, S. H. and Wilk, L. and Nusair, M.",
    publisher = "Canadian Science Publishing",
    doi = "10.1139/p80-159",
    title = "Accurate spin-dependent electron liquid correlation energies for local spin density calculations: {A} critical analysis",
    url = "http://dx.doi.org/10.1139/p80-159",
    journal = "Can. J. Phys.",
    issn = "0008-4204, 1208-6045",
    number = "8",
    month = "August",
    volume = "58",
    source = "Crossref",
    year = "1980",
    pages = "1200-1211"
}

Close

Vydrov2010

Oleg A. Vydrov, Troy Van Voorhis
Dispersion interactions from a local polarizability model
Phys. Rev. A 81, 062708 (2010)
URL: https://link.aps.org/doi/10.1103/PhysRevA.81.062708
bibtex

@article{Vydrov2010,
    author = "Vydrov, Oleg A. and Van Voorhis, Troy",
    title = "Dispersion interactions from a local polarizability model",
    journal = "Phys. Rev. A",
    volume = "81",
    issue = "6",
    pages = "062708",
    numpages = "6",
    year = "2010",
    month = "Jun",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevA.81.062708",
    url = "https://link.aps.org/doi/10.1103/PhysRevA.81.062708"
}

Close

Wang1998

L.-W. Wang, L. Bellaiche, S.-H. Wei, A. Zunger
“Majority Representation” of Alloy Electronic States
Phys. Rev. Lett. 80, 4725-4728 (1998)
URL: https://doi.org/10.1103/physrevlett.80.4725
bibtex

@article{Wang1998,
    author = "Wang, L.-W. and Bellaiche, L. and Wei, S.-H. and Zunger, A.",
    doi = "10.1103/physrevlett.80.4725",
    issn = "0031-9007, 1079-7114",
    journal = "Phys. Rev. Lett.",
    month = "May",
    number = "21",
    pages = "4725-4728",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "{“Majority} Representation” of Alloy Electronic States",
    url = "https://doi.org/10.1103/physrevlett.80.4725",
    volume = "80",
    year = "1998"
}

Close

Wang2007

Xinjie Wang, David Vanderbilt
First-principles perturbative computation of dielectric and Born charge tensors in finite electric fields
Phys. Rev. B 75, 115116 (2007)
URL: https://link.aps.org/doi/10.1103/PhysRevB.75.115116
bibtex

@article{Wang2007,
    author = "Wang, Xinjie and Vanderbilt, David",
    title = "First-principles perturbative computation of dielectric and Born charge tensors in finite electric fields",
    journal = "Phys. Rev. B",
    volume = "75",
    issue = "11",
    pages = "115116",
    numpages = "6",
    year = "2007",
    month = "Mar",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.75.115116",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.75.115116"
}

Close

Wang2013

Heng Wang, Aaron D. LaLonde, Yanzhong Pei, G. Jeffery Snyder
The Criteria for Beneficial Disorder in Thermoelectric Solid Solutions
Adv. Funct. Mater. 23, 1586-1596 (2012)
URL: https://doi.org/10.1002/adfm.201201576
bibtex

@article{Wang2013,
    author = "Wang, Heng and LaLonde, Aaron D. and Pei, Yanzhong and Snyder, G. Jeffery",
    doi = "10.1002/adfm.201201576",
    issn = "1616-301X",
    journal = "Adv. Funct. Mater.",
    month = "October",
    number = "12",
    pages = "1586-1596",
    publisher = "Wiley-Blackwell",
    source = "Crossref",
    title = "The Criteria for Beneficial Disorder in Thermoelectric Solid Solutions",
    url = "https://doi.org/10.1002/adfm.201201576",
    volume = "23",
    year = "2012"
}

Close

Waroquiers2013

David Waroquiers, Aurélien Lherbier, Anna Miglio, Martin Stankovski, Samuel Poncé, Micael J. T. Oliveira, Matteo Giantomassi, Gian-Marco Rignanese, Xavier Gonze
Band widths and gaps from the Tran-Blaha functional: Comparison with many-body perturbation theory
Phys. Rev. B 87, 075121 (2013)
URL: https://doi.org/10.1103/physrevb.87.075121
bibtex

@article{Waroquiers2013,
    author = "Waroquiers, David and Lherbier, Aurélien and Miglio, Anna and Stankovski, Martin and Poncé, Samuel and Oliveira, Micael J. T. and Giantomassi, Matteo and Rignanese, Gian-Marco and Gonze, Xavier",
    doi = "10.1103/physrevb.87.075121",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "February",
    number = "7",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Band widths and gaps from the Tran-Blaha functional: {Comparison} with many-body perturbation theory",
    url = "https://doi.org/10.1103/physrevb.87.075121",
    volume = "87",
    year = "2013",
    pages = "075121"
}

Close

Weinan2002

E. Weinan, W. Ren, E. Vanden-Eijnden
String Method for the study of rare events
Phys. Rev. B 66, 052301 (2002)
URL: https://doi.org/10.1103/PhysRevB.66.052301
bibtex

@article{Weinan2002,
    author = "Weinan, E. and Ren, W. and Vanden-Eijnden, E.",
    title = "String Method for the study of rare events",
    journal = "Phys. Rev. B",
    year = "2002",
    pages = "052301",
    volume = "66",
    url = "https://doi.org/10.1103/PhysRevB.66.052301"
}

Close

Weinan2007

Weinan E, Weiqing Ren, Eric Vanden-Eijnden
Simplified and improved string method for computing the minimum energy paths in barrier-crossing events
J. Chem. Phys. 126, 164103 (2007)
URL: https://doi.org/10.1063/1.2720838
bibtex

@article{Weinan2007,
    author = "E, Weinan and Ren, Weiqing and Vanden-Eijnden, Eric",
    doi = "10.1063/1.2720838",
    issn = "0021-9606, 1089-7690",
    journal = "J. Chem. Phys.",
    month = "April",
    number = "16",
    pages = "164103",
    publisher = "AIP Publishing",
    source = "Crossref",
    title = "Simplified and improved string method for computing the minimum energy paths in barrier-crossing events",
    url = "https://doi.org/10.1063/1.2720838",
    volume = "126",
    year = "2007"
}

Close

Werner2006

Philipp Werner, Armin Comanac, Luca de Medici, Matthias Troyer, Andrew J. Millis
Continuous-Time Solver for Quantum Impurity Models
Phys. Rev. Lett. 97, 076405 (2006)
URL: https://link.aps.org/doi/10.1103/PhysRevLett.97.076405
bibtex

@article{Werner2006,
    author = "Werner, Philipp and Comanac, Armin and de Medici, Luca and Troyer, Matthias and Millis, Andrew J.",
    title = "Continuous-Time Solver for Quantum Impurity Models",
    journal = "Phys. Rev. Lett.",
    volume = "97",
    issue = "7",
    pages = "076405",
    numpages = "4",
    year = "2006",
    month = "Aug",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevLett.97.076405",
    url = "https://link.aps.org/doi/10.1103/PhysRevLett.97.076405"
}

Close

White2020

A. J. White, L. A. Collins
Fast and Universal Kohn–Sham Density Functional Theory Algorithm for Warm Dense Matter to Hot Dense Plasma
Phys. Rev. Lett. 125, 055002 (2020)
URL: https://link.aps.org/doi/10.1103/PhysRevLett.125.055002
bibtex

@article{White2020,
    author = "White, A. J. and Collins, L. A.",
    title = "Fast and {Universal} {Kohn--Sham} {Density} {Functional} {Theory} {Algorithm} for {Warm} {Dense} {Matter} to {Hot} {Dense} {Plasma}",
    volume = "125",
    issn = "0031-9007, 1079-7114",
    url = "https://link.aps.org/doi/10.1103/PhysRevLett.125.055002",
    doi = "10.1103/PhysRevLett.125.055002",
    number = "5",
    journal = "Phys. Rev. Lett.",
    year = "2020",
    pages = "055002"
}

Close

Wigner1938

E. Wigner
Effects of the electron interaction on the energy levels of electrons in metals
Trans. Faraday Soc. 34, 678 (1938)
URL: http://dx.doi.org/10.1039/tf9383400678
bibtex

@article{Wigner1938,
    author = "Wigner, E.",
    publisher = "Royal Society of Chemistry (RSC)",
    doi = "10.1039/tf9383400678",
    title = "Effects of the electron interaction on the energy levels of electrons in metals",
    url = "http://dx.doi.org/10.1039/tf9383400678",
    journal = "Trans. Faraday Soc.",
    issn = "0014-7672",
    volume = "34",
    source = "Crossref",
    year = "1938",
    pages = "678"
}

Close

Wiktor2013

Julia Wiktor, Gérald Jomard, Marc Torrent, Marjorie Bertolus
Electronic structure investigation of energetics and positron lifetimes of fully relaxed monovacancies with various charge states in 3C-SiC and 6H-SiC
Phys. Rev. B 87, 235207 (2013)
URL: https://doi.org/10.1103/physrevb.87.235207
bibtex

@article{Wiktor2013,
    author = "Wiktor, Julia and Jomard, Gérald and Torrent, Marc and Bertolus, Marjorie",
    doi = "10.1103/physrevb.87.235207",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "June",
    number = "23",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Electronic structure investigation of energetics and positron lifetimes of fully relaxed monovacancies with various charge states in {3C}-{SiC} and {6H}-{SiC}",
    url = "https://doi.org/10.1103/physrevb.87.235207",
    volume = "87",
    year = "2013",
    pages = "235207"
}

Close

Wiktor2014

Julia Wiktor, Xavier Kerbiriou, Gérald Jomard, Stéphane Esnouf, Marie-France Barthe, Marjorie Bertolus
Positron annihilation spectroscopy investigation of vacancy clusters in silicon carbide: Combining experiments and electronic structure calculations
Phys. Rev. B 89, 155203 (2014)
URL: https://doi.org/10.1103/physrevb.89.155203
bibtex

@article{Wiktor2014,
    author = "Wiktor, Julia and Kerbiriou, Xavier and Jomard, Gérald and Esnouf, Stéphane and Barthe, Marie-France and Bertolus, Marjorie",
    doi = "10.1103/physrevb.89.155203",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "April",
    number = "15",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Positron annihilation spectroscopy investigation of vacancy clusters in silicon carbide: {Combining} experiments and electronic structure calculations",
    url = "https://doi.org/10.1103/physrevb.89.155203",
    volume = "89",
    year = "2014",
    pages = "155203"
}

Close

Wiktor2014a

Julia Wiktor, Marie-France Barthe, Gérald Jomard, Marc Torrent, Michel Freyss, Marjorie Bertolus
Coupled experimental andi DFT+U investigation of positron lifetimes in \(UO_2\)
Phys. Rev. B 90, 184101 (2014)
URL: https://doi.org/10.1103/physrevb.90.184101
bibtex

@article{Wiktor2014a,
    author = "Wiktor, Julia and Barthe, Marie-France and Jomard, Gérald and Torrent, Marc and Freyss, Michel and Bertolus, Marjorie",
    doi = "10.1103/physrevb.90.184101",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "November",
    number = "18",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Coupled experimental andi DFT+U investigation of positron lifetimes in $UO\_{2}$",
    url = "https://doi.org/10.1103/physrevb.90.184101",
    volume = "90",
    year = "2014",
    pages = "184101"
}

Close

Wiktor2014b

J. Wiktor, G. Jomard, M. Bertolus
Electronic structure calculations of positron lifetimes in SiC: Self-consistent schemes and relaxation effect
Nucl. Instrum. Methods Phys. Res., Sect. B 327, 63-67 (2014)
URL: https://doi.org/10.1016/j.nimb.2013.09.050
bibtex

@article{Wiktor2014b,
    author = "Wiktor, J. and Jomard, G. and Bertolus, M.",
    doi = "10.1016/j.nimb.2013.09.050",
    issn = "0168-583X",
    journal = "Nucl. Instrum. Methods Phys. Res., Sect. B",
    month = "May",
    pages = "63-67",
    publisher = "Elsevier BV",
    source = "Crossref",
    title = "Electronic structure calculations of positron lifetimes in {SiC:} {{Self}-consistent} schemes and relaxation effect",
    url = "https://doi.org/10.1016/j.nimb.2013.09.050",
    volume = "327",
    year = "2014"
}

Close

Wiktor2015

Julia Wiktor, Gérald Jomard, Marc Torrent
Two-component density functional theory within the projector augmented-wave approach: Accurate and self-consistent computations of positron lifetimes and momentum distributions
Phys. Rev. B 92, 125113 (2015)
URL: https://doi.org/10.1103/physrevb.92.125113
bibtex

@article{Wiktor2015,
    author = "Wiktor, Julia and Jomard, Gérald and Torrent, Marc",
    doi = "10.1103/physrevb.92.125113",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "September",
    number = "12",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Two-component density functional theory within the projector augmented-wave approach: {Accurate} and self-consistent computations of positron lifetimes and momentum distributions",
    url = "https://doi.org/10.1103/physrevb.92.125113",
    volume = "92",
    year = "2015",
    pages = "125113"
}

Close

Willis2023

Joe Willis, Romain Claes, Qi Zhou, Matteo Giantomassi, Gian-Marco Rignanese, Geoffroy Hautier, David O. Scanlon
Limits to Hole Mobility and Doping in Copper Iodide
Chem. Mater. 35, 8995-9006 (2023)
DOI: https://doi.org/10.1021/acs.chemmater.3c01628
bibtex

@article{Willis2023,
    author = "Willis, Joe and Claes, Romain and Zhou, Qi and Giantomassi, Matteo and Rignanese, Gian-Marco and Hautier, Geoffroy and Scanlon, David O.",
    title = "Limits to Hole Mobility and Doping in Copper Iodide",
    journal = "Chem. Mater.",
    volume = "35",
    number = "21",
    pages = "8995-9006",
    year = "2023",
    doi = "10.1021/acs.chemmater.3c01628"
}

Close

Wilson1990

Leslie C. Wilson, Mel Levy
Nonlocal Wigner-like correlation-energy density functional through coordinate scaling
Phys. Rev. B 41, 12930-12932 (1990)
URL: http://dx.doi.org/10.1103/physrevb.41.12930
bibtex

@article{Wilson1990,
    author = "Wilson, Leslie C. and Levy, Mel",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.41.12930",
    title = "Nonlocal {Wigner}-like correlation-energy density functional through coordinate scaling",
    url = "http://dx.doi.org/10.1103/physrevb.41.12930",
    journal = "Phys. Rev. B",
    issn = "0163-1829, 1095-3795",
    number = "18",
    month = "June",
    volume = "41",
    source = "Crossref",
    year = "1990",
    pages = "12930-12932"
}

Close

Wilson1998

Wilson Leslie C., Ivanov Stanislav
A new Wigner-like correlation-energy functional from coordinate scaling requirements
International Journal of Quantum Chemistry 69, 523-532 (1998)
URL: https://doi.org/10.1002/(SICI)1097-461X(1998)69:4%3C523::AID-QUA9%3E3.0.CO;2-X
bibtex

@article{Wilson1998,
    author = "C., Wilson Leslie and Stanislav, Ivanov",
    title = "A new Wigner-like correlation-energy functional from coordinate scaling requirements",
    journal = "International Journal of Quantum Chemistry",
    volume = "69",
    number = "4",
    pages = "523-532",
    year = "1998",
    month = "December",
    url = "https://doi.org/10.1002/(SICI)1097-461X(1998)69:4\%3C523::AID-QUA9\%3E3.0.CO;2-X"
}

Close

Wiser1963

Nathan Wiser
Dielectric Constant with Local Field Effects Included
Phys. Rev. 129, 62-69 (1963)
URL: https://doi.org/10.1103/physrev.129.62
bibtex

@article{Wiser1963,
    author = "Wiser, Nathan",
    doi = "10.1103/physrev.129.62",
    issn = "0031-899X",
    journal = "Phys. Rev.",
    month = "January",
    number = "1",
    pages = "62-69",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Dielectric Constant with Local Field Effects Included",
    url = "https://doi.org/10.1103/physrev.129.62",
    volume = "129",
    year = "1963"
}

Close

Wojdel2013

Jacek C Wojdeł, Patrick Hermet, Mathias P Ljungberg, Philippe Ghosez, Jorge Íñiguez
First-principles model potentials for lattice-dynamical studies: general methodology and example of application to ferroic perovskite oxides
J. Phys.: Condens. Matter 25, 305401 (2013)
URL: http://stacks.iop.org/0953-8984/25/i=30/a=305401
bibtex

@article{Wojdel2013,
    author = "Wojdeł, Jacek C and Hermet, Patrick and Ljungberg, Mathias P and Ghosez, Philippe and Íñiguez, Jorge",
    journal = "J. Phys.: Condens. Matter",
    number = "30",
    pages = "305401",
    title = "First-principles model potentials for lattice-dynamical studies: general methodology and example of application to ferroic perovskite oxides",
    url = "http://stacks.iop.org/0953-8984/25/i=30/a=305401",
    volume = "25",
    year = "2013"
}

Close

Worlton1972

T.G. Worlton, J.L. Warren
Group-theoretical analysis of lattice vibrations
Comput. Phys. Commun. 3, 88 - 117 (1972)
URL: http://www.sciencedirect.com/science/article/pii/0010465572900586
bibtex

@article{Worlton1972,
    author = "Worlton, T.G. and Warren, J.L.",
    title = "Group-theoretical analysis of lattice vibrations",
    journal = "Comput. Phys. Commun.",
    volume = "3",
    number = "2",
    pages = "88 - 117",
    year = "1972",
    issn = "0010-4655",
    doi = "https://doi.org/10.1016/0010-4655(72)90058-6",
    url = "http://www.sciencedirect.com/science/article/pii/0010465572900586"
}

Close

Wu2005

Xifan Wu, David Vanderbilt, D. R. Hamann
Systematic treatment of displacements, strains, and electric fields in density-functional perturbation theory
Phys. Rev. B 72, 035105 (2005)
URL: http://dx.doi.org/10.1103/physrevb.72.035105
bibtex

@article{Wu2005,
    author = "Wu, Xifan and Vanderbilt, David and Hamann, D. R.",
    doi = "10.1103/physrevb.72.035105",
    number = "3",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevb.72.035105",
    volume = "72",
    journal = "Phys. Rev. B",
    publisher = "American Physical Society (APS)",
    title = "Systematic treatment of displacements, strains, and electric fields in density-functional perturbation theory",
    issn = "1098-0121, 1550-235X",
    year = "2005",
    month = "July",
    pages = "035105"
}

Close

Wu2005a

Qin Wu, Troy Van Voorhis
Direct optimization method to study constrained systems within density-functional theory
Phys. Rev. A 72, 024502 (2005)
DOI: https://doi.org/10.1103/PhysRevA.72.024502
bibtex

@article{Wu2005a,
    Author = "Wu, Qin and Voorhis, Troy Van",
    Journal = "Phys. Rev. A",
    Pages = "024502",
    Title = "Direct optimization method to study constrained systems within density-functional theory",
    Volume = "72",
    Year = "2005",
    doi = "10.1103/PhysRevA.72.024502"
}

Close

Wu2006

Zhigang Wu, R. E. Cohen
More accurate generalized gradient approximation for solids
Phys. Rev. B 73, 235116 (2006)
URL: http://dx.doi.org/10.1103/physrevb.73.235116
bibtex

@article{Wu2006,
    author = "Wu, Zhigang and Cohen, R. E.",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.73.235116",
    title = "More accurate generalized gradient approximation for solids",
    url = "http://dx.doi.org/10.1103/physrevb.73.235116",
    journal = "Phys. Rev. B",
    issn = "1098-0121, 1550-235X",
    number = "23",
    month = "June",
    volume = "73",
    pages = "235116",
    numpages = "6",
    source = "Crossref",
    year = "2006"
}

Close

Xianyuxue1994

X. Xue, J. F. Stebbins, M. Kanzaki
Correlations between \(^17O\) NMR parameters and local structure around oxygen in high-pressure silicates: Implications for the structure of silicate melts at high pressure
Am. Mineral. 79, 31–42 (1994)
URL: https://pubs.geoscienceworld.org/msa/ammin/article-abstract/79/1-2/31/42852/correlations-between-17o-nmr-parameters-and-local
bibtex

@article{Xianyuxue1994,
    author = "Xue, X. and Stebbins, J. F. and Kanzaki, M.",
    journal = "Am. Mineral.",
    pages = "31--42",
    title = "Correlations between ${^{17}O}$ NMR parameters and local structure around oxygen in high-pressure silicates: {Implications} for the structure of silicate melts at high pressure",
    volume = "79",
    year = "1994",
    url = "https://pubs.geoscienceworld.org/msa/ammin/article-abstract/79/1-2/31/42852/correlations-between-17o-nmr-parameters-and-local"
}

Close

Xu2004

Xin Xu, William A. Goddard
The extended Perdew-Burke-Ernzerhof functional with improved accuracy for thermodynamic and electronic properties of molecular systems
J. Chem. Phys. 121, 4068-4082 (2004)
URL: http://dx.doi.org/10.1063/1.1771632
bibtex

@article{Xu2004,
    author = "Xu, Xin and Goddard, William A.",
    publisher = "AIP Publishing",
    doi = "10.1063/1.1771632",
    title = "The extended Perdew-{Burke}-Ernzerhof functional with improved accuracy for thermodynamic and electronic properties of molecular systems",
    url = "http://dx.doi.org/10.1063/1.1771632",
    journal = "J. Chem. Phys.",
    issn = "0021-9606, 1089-7690",
    number = "9",
    month = "September",
    volume = "121",
    source = "Crossref",
    year = "2004",
    pages = "4068-4082"
}

Close

Xu2004a

X. Xu, W. A. Goddard
From The Cover: The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties
Proceedings of the National Academy of Sciences 101, 2673-2677 (2004)
URL: http://dx.doi.org/10.1073/pnas.0308730100
bibtex

@article{Xu2004a,
    author = "Xu, X. and Goddard, W. A.",
    publisher = "Proceedings of the National Academy of Sciences",
    doi = "10.1073/pnas.0308730100",
    title = "From The Cover: {The} {X3LYP} extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties",
    url = "http://dx.doi.org/10.1073/pnas.0308730100",
    journal = "Proceedings of the National Academy of Sciences",
    issn = "0027-8424, 1091-6490",
    number = "9",
    month = "February",
    volume = "101",
    source = "Crossref",
    year = "2004",
    pages = "2673-2677"
}

Close

Xu2014

Bin Xu, Matthieu J. Verstraete
First Principles Explanation of the Positive Seebeck Coefficient of Lithium
Phys. Rev. Lett. 112, 196603 (2014)
URL: https://doi.org/10.1103/physrevlett.112.196603
bibtex

@article{Xu2014,
    author = "Xu, Bin and Verstraete, Matthieu J.",
    doi = "10.1103/physrevlett.112.196603",
    issn = "0031-9007, 1079-7114",
    journal = "Phys. Rev. Lett.",
    month = "May",
    number = "19",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "First Principles Explanation of the Positive Seebeck Coefficient of Lithium",
    url = "https://doi.org/10.1103/physrevlett.112.196603",
    volume = "112",
    year = "2014",
    pages = "196603"
}

Close

Yabana2012

K. Yabana, T. Sugiyama, Y. Shinohara, T. Otobe, G.F. Bertsch
Time-dependent density functional theory for strong electromagnetic fields in crystalline solids
Phys. Rev. B 85, 045134 (2012)
URL: https://doi.org/10.1103/physrevb.85.045134
bibtex

@article{Yabana2012,
    author = "Yabana, K. and Sugiyama, T. and Shinohara, Y. and Otobe, T. and Bertsch, G.F.",
    title = "Time-dependent density functional theory for strong electromagnetic fields in crystalline solids",
    journal = "Phys. Rev. B",
    volume = "85",
    number = "4",
    pages = "045134",
    year = "2012",
    doi = "10.1103/physrevb.85.045134",
    url = "https://doi.org/10.1103/physrevb.85.045134"
}

Close

Yang2016

Zeng-Hui Yang, Haowei Peng, Jianwei Sun, John P. Perdew
More realistic band gaps from meta-generalized gradient approximations: Only in a generalized Kohn–Sham scheme
Phys. Rev. B 93, 205205 (2016)
URL: https://link.aps.org/doi/10.1103/PhysRevB.93.205205
bibtex

@article{Yang2016,
    author = "Yang, Zeng-Hui and Peng, Haowei and Sun, Jianwei and Perdew, John P.",
    title = "More realistic band gaps from meta-generalized gradient approximations: Only in a generalized {Kohn--Sham} scheme",
    journal = "Phys. Rev. B",
    volume = "93",
    issue = "20",
    pages = "205205",
    numpages = "9",
    year = "2016",
    month = "May",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.93.205205",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.93.205205"
}

Close

Yoshida1990

H. Yoshida
Construction of higher order sympletic integrators
Phys. Lett. A 150, 262-268 (1990)
URL: https://doi.org/10.1016/0375-9601(90)90092-3
bibtex

@article{Yoshida1990,
    author = "Yoshida, H.",
    title = "Construction of higher order sympletic integrators",
    journal = "Phys. Lett. A",
    year = "1990",
    pages = "262-268",
    volume = "150",
    url = "https://doi.org/10.1016/0375-9601(90)90092-3"
}

Close

Yu2024

Haochen Yu, Matteo Giantomassi, Giuliana Materzanini, Junjie Wang, Gian‐Marco Rignanese
Systematic assessment of various universal machine‐learning interatomic potentials
Materials Genome Engineering Advances 2, e58 (2024)
URL: http://dx.doi.org/10.1002/mgea.58
bibtex

@article{Yu2024,
    author = "Yu, Haochen and Giantomassi, Matteo and Materzanini, Giuliana and Wang, Junjie and Rignanese, Gian‐Marco",
    title = "Systematic assessment of various universal machine‐learning interatomic potentials",
    volume = "2",
    ISSN = "2940-9497",
    url = "http://dx.doi.org/10.1002/mgea.58",
    DOI = "10.1002/mgea.58",
    number = "3",
    journal = "Materials Genome Engineering Advances",
    publisher = "Wiley",
    year = "2024",
    pages = "e58",
    month = "July"
}

Close

Zabalo2022

Asier Zabalo, Cyrus E. Dreyer, Massimiliano Stengel
Rotational \(g\) factors and Lorentz forces of molecules and solids from density functional perturbation theory
Phys. Rev. B 105, 094305 (2022)
URL: https://link.aps.org/doi/10.1103/PhysRevB.105.094305
bibtex

@article{Zabalo2022,
    author = "Zabalo, Asier and Dreyer, Cyrus E. and Stengel, Massimiliano",
    title = "Rotational $g$ factors and Lorentz forces of molecules and solids from density functional perturbation theory",
    journal = "Phys. Rev. B",
    volume = "105",
    issue = "9",
    pages = "094305",
    numpages = "13",
    year = "2022",
    month = "Mar",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.105.094305",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.105.094305"
}

Close

Zabalo2023

Asier Zabalo, Massimiliano Stengel
Natural Optical Activity from Density-Functional Perturbation Theory
Phys. Rev. Lett. 131, 086902 (2023)
URL: https://link.aps.org/doi/10.1103/PhysRevLett.131.086902
bibtex

@article{Zabalo2023,
    author = "Zabalo, Asier and Stengel, Massimiliano",
    title = "Natural Optical Activity from Density-Functional Perturbation Theory",
    journal = "Phys. Rev. Lett.",
    volume = "131",
    issue = "8",
    pages = "086902",
    numpages = "6",
    year = "2023",
    month = "Aug",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevLett.131.086902",
    url = "https://link.aps.org/doi/10.1103/PhysRevLett.131.086902"
}

Close

Zacharias2016

Marios Zacharias, Feliciano Giustino
One-shot calculation of temperature-dependent optical spectra and phonon-induced band-gap renormalization
Phys. Rev. B 94, 075125 (2016)
URL: http://dx.doi.org/10.1103/physrevb.94.075125
bibtex

@article{Zacharias2016,
    author = "Zacharias, Marios and Giustino, Feliciano",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.94.075125",
    title = "One-shot calculation of temperature-dependent optical spectra and phonon-induced band-gap renormalization",
    url = "http://dx.doi.org/10.1103/physrevb.94.075125",
    journal = "Phys. Rev. B",
    issn = "2469-9950, 2469-9969",
    number = "7",
    pages = "075125",
    numpages = "19",
    month = "August",
    volume = "94",
    source = "Crossref",
    year = "2016"
}

Close

Zatterin2024

Edoardo Zatterin, Petr Ondrejkovic, Louis Bastogne, C'eline Lichtensteiger, Ludovica Tovaglieri, Daniel A. Chaney, Alireza Sasani, Tobias Sch"ulli, Alexei Bosak, Steven Leake, Pavlo Zubko, Philippe Ghosez, Jirka Hlinka, Jean-Marc Triscone, Marios Hadjimichael
Assessing the Ubiquity of Bloch Domain Walls in Ferroelectric Lead Titanate Superlattices
Phys. Rev. X 14, 041052 (2024)
URL: https://link.aps.org/doi/10.1103/PhysRevX.14.041052
bibtex

@article{Zatterin2024,
    author = {Zatterin, Edoardo and Ondrejkovic, Petr and Bastogne, Louis and Lichtensteiger, C\'eline and Tovaglieri, Ludovica and Chaney, Daniel A. and Sasani, Alireza and Sch\"ulli, Tobias and Bosak, Alexei and Leake, Steven and Zubko, Pavlo and Ghosez, Philippe and Hlinka, Jirka and Triscone, Jean-Marc and Hadjimichael, Marios},
    title = "Assessing the Ubiquity of Bloch Domain Walls in Ferroelectric Lead Titanate Superlattices",
    journal = "Phys. Rev. X",
    volume = "14",
    issue = "4",
    pages = "041052",
    numpages = "18",
    year = "2024",
    month = "Nov",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevX.14.041052",
    url = "https://link.aps.org/doi/10.1103/PhysRevX.14.041052"
}

Close

Zhang1997

F. Zhang
Operator-splitting integrators for constant-temperature molecular dynamics
J. Chem. Phys. 106, 6102 (1997)
URL: https://doi.org/10.1063/1.473273
bibtex

@article{Zhang1997,
    author = "Zhang, F.",
    title = "Operator-splitting integrators for constant-temperature molecular dynamics",
    journal = "J. Chem. Phys.",
    year = "1997",
    pages = "6102",
    volume = "106",
    url = "https://doi.org/10.1063/1.473273"
}

Close

Zhang1998

Yingkai Zhang, Weitao Yang
Comment on Generalized Gradient Approximation Made Simple
Phys. Rev. Lett. 80, 890-890 (1998)
URL: http://dx.doi.org/10.1103/physrevlett.80.890
bibtex

@article{Zhang1998,
    author = "Zhang, Yingkai and Yang, Weitao",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevlett.80.890",
    title = "Comment on Generalized Gradient Approximation Made Simple",
    url = "http://dx.doi.org/10.1103/physrevlett.80.890",
    journal = "Phys. Rev. Lett.",
    issn = "0031-9007, 1079-7114",
    number = "4",
    month = "January",
    volume = "80",
    source = "Crossref",
    year = "1998",
    pages = "890-890"
}

Close

Zhang2014

Lifa Zhang, Qian Niu
Angular Momentum of Phonons and the Einstein–de Haas Effect
Phys. Rev. Lett. 112, 085503 (2014)

bibtex

@article{Zhang2014,
    author = "Zhang, Lifa and Niu, Qian",
    title = "Angular {{Momentum}} of {{Phonons}} and the {{Einstein--de Haas Effect}}",
    journal = "Phys. Rev. Lett.",
    volume = "112",
    pages = "085503",
    year = "2014"
}

Close

Zhang2016

Shen Zhang, Hongwei Wang, Wei Kang, Ping Zhang, X. T. He
Extended application of Kohn-Sham first-principles molecular dynamics method with plane wave approximation at high energy—From cold materials to hot dense plasmas
Phys. Plasma 23, 042707 (2016)
DOI: https://doi.org/10.1063/1.4947212
bibtex

@article{Zhang2016,
    author = "Zhang, Shen and Wang, Hongwei and Kang, Wei and Zhang, Ping and He, X. T.",
    title = "Extended application of {Kohn-Sham} first-principles molecular dynamics method with plane wave approximation at high energy—From cold materials to hot dense plasmas",
    journal = "Phys. Plasma",
    volume = "23",
    number = "4",
    pages = "042707",
    year = "2016",
    month = "04",
    issn = "1070-664X",
    doi = "10.1063/1.4947212"
}

Close

Zhang2023a

Jingtong Zhang, Louis Bastogne, Xu He, Gang Tang, Yajun Zhang, Philippe Ghosez, Jie Wang
Structural phase transitions and dielectric properties of \ceBaTiO3 from a second-principles method
Phys. Rev. B 108, 134117 (2023)
URL: https://link.aps.org/doi/10.1103/PhysRevB.108.134117
bibtex

@article{Zhang2023a,
    author = "Zhang, Jingtong and Bastogne, Louis and He, Xu and Tang, Gang and Zhang, Yajun and Ghosez, Philippe and Wang, Jie",
    doi = "10.1103/PhysRevB.108.134117",
    issue = "13",
    journal = "Phys. Rev. B",
    month = "Oct",
    numpages = "11",
    pages = "134117",
    publisher = "American Physical Society",
    title = "Structural phase transitions and dielectric properties of \ce{BaTiO3} from a second-principles method",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.108.134117",
    volume = "108",
    year = "2023"
}

Close

Zhang2023b

Huazhang Zhang, Chih-Hsuan Chao, Louis Bastogne, Alireza Sasani, Philippe Ghosez
Tuning the energy landscape of \ceCaTiO3 into that of antiferroelectric \cePbZrO3
Phys. Rev. B 108, L140304 (2023)
URL: https://link.aps.org/doi/10.1103/PhysRevB.108.L140304
bibtex

@article{Zhang2023b,
    author = "Zhang, Huazhang and Chao, Chih-Hsuan and Bastogne, Louis and Sasani, Alireza and Ghosez, Philippe",
    title = "Tuning the energy landscape of \ce{CaTiO3} into that of antiferroelectric \ce{PbZrO3}",
    journal = "Phys. Rev. B",
    volume = "108",
    issue = "14",
    pages = "L140304",
    numpages = "7",
    year = "2023",
    month = "Oct",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.108.L140304",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.108.L140304"
}

Close

Zhang2025

Huazhang Zhang, Michael Marcus Schmitt, Louis Bastogne, Xu He, Philippe Ghosez
Finite-temperature properties of the prototypical perovskite \ceCaTiO3 from second-principles effective interatomic potential (2025)
URL: https://arxiv.org/abs/2505.03129
bibtex

@misc{Zhang2025,
    author = "Zhang, Huazhang and Schmitt, Michael Marcus and Bastogne, Louis and He, Xu and Ghosez, Philippe",
    title = "Finite-temperature properties of the prototypical perovskite \ce{CaTiO3} from second-principles effective interatomic potential",
    year = "2025",
    eprint = "2505.03129",
    archivePrefix = "arXiv",
    primaryClass = "cond-mat.mtrl-sci",
    url = "https://arxiv.org/abs/2505.03129"
}

Close

Zhao2006

Yan Zhao, Donald G. Truhlar
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
J. Chem. Phys. 125, 194101 (2006)
URL: http://dx.doi.org/10.1063/1.2370993
bibtex

@article{Zhao2006,
    author = "Zhao, Yan and Truhlar, Donald G.",
    publisher = "AIP Publishing",
    doi = "10.1063/1.2370993",
    title = "A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions",
    url = "http://dx.doi.org/10.1063/1.2370993",
    journal = "J. Chem. Phys.",
    issn = "0021-9606, 1089-7690",
    number = "19",
    month = "November",
    volume = "125",
    source = "Crossref",
    year = "2006",
    pages = "194101"
}

Close

Zhao2007

Yan Zhao, Donald G. Truhlar
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: Two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Theor Chem Account 120, 215-241 (2007)
URL: http://dx.doi.org/10.1007/s00214-007-0310-x
bibtex

@article{Zhao2007,
    author = "Zhao, Yan and Truhlar, Donald G.",
    publisher = "Springer Nature",
    doi = "10.1007/s00214-007-0310-x",
    title = "The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: {Two} new functionals and systematic testing of four M06-class functionals and 12 other functionals",
    url = "http://dx.doi.org/10.1007/s00214-007-0310-x",
    journal = "Theor Chem Account",
    issn = "1432-881X, 1432-2234",
    number = "1-3",
    month = "July",
    volume = "120",
    source = "Crossref",
    year = "2007",
    pages = "215-241"
}

Close

Zhao2008

Yan Zhao, Donald G. Truhlar
Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb–Oxford bound
J. Chem. Phys. 128, 184109 (2008)
URL: http://dx.doi.org/10.1063/1.2912068
bibtex

@article{Zhao2008,
    author = "Zhao, Yan and Truhlar, Donald G.",
    publisher = "AIP Publishing",
    doi = "10.1063/1.2912068",
    title = "Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb--Oxford bound",
    url = "http://dx.doi.org/10.1063/1.2912068",
    journal = "J. Chem. Phys.",
    issn = "0021-9606, 1089-7690",
    number = "18",
    month = "May",
    volume = "128",
    source = "Crossref",
    year = "2008",
    pages = "184109"
}

Close

Zheng2009

Jingjing Zheng, Yan Zhao, Donald G. Truhlar
The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights
J. Chem. Theory Comput. 5, 808-821 (2009)
URL: http://dx.doi.org/10.1021/ct800568m
bibtex

@article{Zheng2009,
    author = "Zheng, Jingjing and Zhao, Yan and Truhlar, Donald G.",
    publisher = "American Chemical Society (ACS)",
    doi = "10.1021/ct800568m",
    title = "The {DBH24/08} Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights",
    url = "http://dx.doi.org/10.1021/ct800568m",
    journal = "J. Chem. Theory Comput.",
    issn = "1549-9618, 1549-9626",
    number = "4",
    month = "April",
    volume = "5",
    source = "Crossref",
    year = "2009",
    pages = "808-821"
}

Close

Zhou2006

Yunkai Zhou, Yousef Saad, Murilo L. Tiago, James R. Chelikowsky
Parallel self-consistent-field calculations via Chebyshev-filtered subspace acceleration
Phys. Rev. E 74, 066704 (2006)
URL: https://doi.org/10.1103/physreve.74.066704
bibtex

@article{Zhou2006,
    author = "Zhou, Yunkai and Saad, Yousef and Tiago, Murilo L. and Chelikowsky, James R.",
    doi = "10.1103/physreve.74.066704",
    issn = "1539-3755, 1550-2376",
    journal = "Phys. Rev. E",
    month = "December",
    number = "6",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Parallel self-consistent-field calculations via {Chebyshev}-filtered subspace acceleration",
    url = "https://doi.org/10.1103/physreve.74.066704",
    volume = "74",
    year = "2006",
    pages = "066704"
}

Close

Zhou2006a

Yunkai Zhou, Yousef Saad, Murilo L. Tiago, James R. Chelikowsky
Self-consistent-field calculations using Chebyshev-filtered subspace iteration
J. Comput. Phys. 219, 172-184 (2006)
URL: https://doi.org/10.1016/j.jcp.2006.03.017
bibtex

@article{Zhou2006a,
    author = "Zhou, Yunkai and Saad, Yousef and Tiago, Murilo L. and Chelikowsky, James R.",
    doi = "10.1016/j.jcp.2006.03.017",
    issn = "0021-9991",
    journal = "J. Comput. Phys.",
    month = "November",
    number = "1",
    pages = "172-184",
    publisher = "Elsevier BV",
    source = "Crossref",
    title = "Self-consistent-field calculations using {Chebyshev}-filtered subspace iteration",
    url = "https://doi.org/10.1016/j.jcp.2006.03.017",
    volume = "219",
    year = "2006"
}

Close

Zhou2019

Jin-Jian Zhou, Marco Bernardi
Predicting charge transport in the presence of polarons: The beyond-quasiparticle regime in \ceSrTiO3
Phys. Rev. Res. 1, 033138 (2019)
URL: https://link.aps.org/doi/10.1103/PhysRevResearch.1.033138
bibtex

@article{Zhou2019,
    author = "Zhou, Jin-Jian and Bernardi, Marco",
    title = "Predicting charge transport in the presence of polarons: The beyond-quasiparticle regime in \ce{SrTiO3}",
    journal = "Phys. Rev. Res.",
    volume = "1",
    issue = "3",
    pages = "033138",
    numpages = "10",
    year = "2019",
    month = "Dec",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevResearch.1.033138",
    url = "https://link.aps.org/doi/10.1103/PhysRevResearch.1.033138"
}

Close

Ziman1960

J.M. Ziman
Electrons and Phonons
Oxford University Press (2001)isbn: 9780198507796
URL: https://doi.org/10.1093/acprof:oso/9780198507796.001.0001
bibtex

@book{Ziman1960,
    author = "Ziman, J.M.",
    doi = "10.1093/acprof:oso/9780198507796.001.0001",
    month = "February",
    publisher = "Oxford University Press",
    source = "Crossref",
    title = "Electrons and Phonons",
    url = "https://doi.org/10.1093/acprof:oso/9780198507796.001.0001",
    year = "2001",
    isbn = "9780198507796"
}

Close

Zubko2013

Pavlo Zubko, Gustau Catalan, Alexander K. Tagantsev
Flexoelectric Effect in Solids
Annual Review of Materials Research 43, 387–421 (2013)
URL: https://doi.org/10.1146/annurev-matsci-071312-121634
bibtex

@article{Zubko2013,
    author = "Zubko, Pavlo and Catalan, Gustau and Tagantsev, Alexander K.",
    doi = "10.1146/annurev-matsci-071312-121634",
    journal = "Annual Review of Materials Research",
    number = "1",
    pages = "387–421",
    title = "Flexoelectric Effect in Solids",
    url = "https://doi.org/10.1146/annurev-matsci-071312-121634",
    volume = "43",
    year = "2013"
}

Close

Zwanziger2008

J. W. Zwanziger, M. Torrent
First-Principles Calculation of Electric Field Gradients in Metals, Semiconductors, and Insulators
Appl Magn Reson 33, 447-456 (2008)
URL: https://doi.org/10.1007/s00723-008-0080-1
bibtex

@article{Zwanziger2008,
    author = "Zwanziger, J. W. and Torrent, M.",
    doi = "10.1007/s00723-008-0080-1",
    issn = "0937-9347, 1613-7507",
    journal = "Appl Magn Reson",
    month = "May",
    number = "4",
    pages = "447-456",
    publisher = "Springer Nature",
    source = "Crossref",
    title = "First-Principles Calculation of Electric Field Gradients in Metals, Semiconductors, and Insulators",
    url = "https://doi.org/10.1007/s00723-008-0080-1",
    volume = "33",
    year = "2008"
}

Close

Zwanziger2009

J W Zwanziger
Computation of M"ossbauer isomer shifts from first principles
J. Phys.: Condens. Matter 21, 195501 (2009)
URL: https://doi.org/10.1088/0953-8984/21/19/195501
bibtex

@article{Zwanziger2009,
    author = "Zwanziger, J W",
    doi = "10.1088/0953-8984/21/19/195501",
    issn = "0953-8984, 1361-648X",
    journal = "J. Phys.: Condens. Matter",
    month = "April",
    number = "19",
    pages = "195501",
    publisher = "IOP Publishing",
    source = "Crossref",
    title = {Computation of M\"{o}ssbauer isomer shifts from first principles},
    url = "https://doi.org/10.1088/0953-8984/21/19/195501",
    volume = "21",
    year = "2009"
}

Close

Zwanziger2009a

J. W. Zwanziger
First-principles study of the nuclear quadrupole resonance parameters and orbital ordering inLaTiO3
Phys. Rev. B 79, 033112 (2009)
URL: https://doi.org/10.1103/physrevb.79.033112
bibtex

@article{Zwanziger2009a,
    author = "Zwanziger, J. W.",
    doi = "10.1103/physrevb.79.033112",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "January",
    number = "3",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "First-principles study of the nuclear quadrupole resonance parameters and orbital ordering {inLaTiO3}",
    url = "https://doi.org/10.1103/physrevb.79.033112",
    volume = "79",
    year = "2009",
    pages = "033112"
}

Close

Zwanziger2012

J.W. Zwanziger, J. Galbraith, Y. Kipouros, M. Torrent, M. Giantomassi, X. Gonze
Finite homogeneous electric fields in the projector augmented wave formalism: Applications to linear and nonlinear response
Comput. Mater. Sci. 58, 113-118 (2012)
URL: https://doi.org/10.1016/j.commatsci.2012.01.028
bibtex

@article{Zwanziger2012,
    author = "Zwanziger, J.W. and Galbraith, J. and Kipouros, Y. and Torrent, M. and Giantomassi, M. and Gonze, X.",
    doi = "10.1016/j.commatsci.2012.01.028",
    issn = "0927-0256",
    journal = "Comput. Mater. Sci.",
    month = "June",
    pages = "113-118",
    publisher = "Elsevier BV",
    source = "Crossref",
    title = "Finite homogeneous electric fields in the projector augmented wave formalism: {Applications} to linear and nonlinear response",
    url = "https://doi.org/10.1016/j.commatsci.2012.01.028",
    volume = "58",
    year = "2012"
}

Close

Zwanziger2016

J.W. Zwanziger
Computation of NMR observables: Consequences of projector-augmented wave sphere overlap
Solid State Nuclear Magnetic Resonance 80, 14-18 (2016)
URL: http://dx.doi.org/10.1016/j.ssnmr.2016.10.005
bibtex

@article{Zwanziger2016,
    author = "Zwanziger, J.W.",
    doi = "10.1016/j.ssnmr.2016.10.005",
    pages = "14-18",
    source = "Crossref",
    url = "http://dx.doi.org/10.1016/j.ssnmr.2016.10.005",
    volume = "80",
    journal = "Solid State Nuclear Magnetic Resonance",
    publisher = "Elsevier BV",
    title = "Computation of NMR observables: Consequences of projector-augmented wave sphere overlap",
    issn = "0926-2040",
    year = "2016",
    month = "November"
}

Close

Zwanziger2023

J. W. Zwanziger, M. Torrent, X. Gonze
Orbital magnetism and chemical shielding in the projector augmented-wave formalism
Phys. Rev. B 107, 165157 (2023)
URL: https://link.aps.org/doi/10.1103/PhysRevB.107.165157
bibtex

@article{Zwanziger2023,
    author = "Zwanziger, J. W. and Torrent, M. and Gonze, X.",
    title = "Orbital magnetism and chemical shielding in the projector augmented-wave formalism",
    journal = "Phys. Rev. B",
    volume = "107",
    issue = "16",
    pages = "165157",
    numpages = "15",
    year = "2023",
    month = "Apr",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.107.165157",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.107.165157"
}

Close

Zwanziger2025a

JW Zwanziger, AR Farrant, U Werner-Zwanziger
Relativistic effects on the magnetic shielding in solids: first-principles computation in a plane wave code
J. Magn. Reson. 374, 107861 (2025)

bibtex

@article{Zwanziger2025a,
    author = "Zwanziger, JW and Farrant, AR and Werner-Zwanziger, U",
    title = "Relativistic effects on the magnetic shielding in solids: first-principles computation in a plane wave code",
    journal = "J. Magn. Reson.",
    volume = "374",
    pages = "107861",
    year = "2025"
}

Close

abinit_website

The \textscABINIT website (2025)
URL: https://www.abinit.org
bibtex

@misc{abinit_website,
    title = "The \textsc{ABINIT} website",
    url = "https://www.abinit.org",
    year = "2025",
    howpublished = "\url{https://www.abinit.org}"
}

Close

abipy_website

AbiPy (2025)
URL: https://github.com/abinit/abipy
bibtex

@misc{abipy_website,
    title = "AbiPy",
    year = "2025",
    url = "https://github.com/abinit/abipy",
    howpublished = "\url{https://github.com/abinit/abipy}"
}

Close

ai4scienceImpactLargeLanguage2023

{AI4Science}, {Microsoft Research \& Quantum}, {Microsoft Azure}
The Impact of Large Language Models on Scientific Discovery: A Preliminary Study Using GPT-4 (2023)
URL: http://arxiv.org/abs/2311.07361
bibtex

@misc{ai4scienceImpactLargeLanguage2023,
    author = "{AI4Science} and {Microsoft Research \\& Quantum} and {Microsoft Azure}",
    title = "The {{Impact}} of {{Large Language Models}} on {{Scientific Discovery}}: A {{Preliminary Study}} Using {{GPT-4}}",
    shorttitle = "The {{Impact}} of {{Large Language Models}} on {{Scientific Discovery}}",
    OPTIONS = "uniquename=full",
    year = "2023",
    eprint = "2311.07361",
    eprinttype = "arXiv",
    eprintclass = "cs",
    journal = "arxiv",
    url = "http://arxiv.org/abs/2311.07361"
}

Close

alkauskas2014

Audrius Alkauskas, Bob B Buckley, David D Awschalom, Chris G Van de Walle
First-principles theory of the luminescence lineshape for the triplet transition in diamond NV centres
New J. Phys. 16, 073026 (2014)
URL: https://dx.doi.org/10.1088/1367-2630/16/7/073026
bibtex

@article{alkauskas2014,
    author = "Alkauskas, Audrius and Buckley, Bob B and Awschalom, David D and Van de Walle, Chris G",
    title = "{First-principles theory of the luminescence lineshape for the triplet transition in diamond NV centres}",
    journal = "New J. Phys.",
    url = "https://dx.doi.org/10.1088/1367-2630/16/7/073026",
    doi = "10.1088/1367-2630/16/7/073026",
    volume = "16",
    number = "7",
    pages = "073026",
    year = "2014",
    publisher = "IOP Publishing"
}

Close

anaconda

anaconda (2025)
URL: https://anaconda.org/conda-forge/abinit
bibtex

@misc{anaconda,
    title = "anaconda",
    year = "2025",
    url = "https://anaconda.org/conda-forge/abinit",
    howpublished = "\url{https://anaconda.org/conda-forge/abinit}"
}

Close

ase-paper

Ask Hjorth Larsen, Jens Jørgen Mortensen, Jakob Blomqvist, Ivano E Castelli, Rune Christensen, Marcin Dułak, Jesper Friis, Michael N Groves, Bjørk Hammer, Cory Hargus, Eric D Hermes, Paul C Jennings, Peter Bjerre Jensen, James Kermode, John R Kitchin, Esben Leonhard Kolsbjerg, Joseph Kubal, Kristen Kaasbjerg, Steen Lysgaard, Jón Bergmann Maronsson, Tristan Maxson, Thomas Olsen, Lars Pastewka, Andrew Peterson, Carsten Rostgaard, Jakob Schiøtz, Ole Sch"{u}tt, Mikkel Strange, Kristian S Thygesen, Tejs Vegge, Lasse Vilhelmsen, Michael Walter, Zhenhua Zeng, Karsten W Jacobsen
The atomic simulation environment—a Python library for working with atoms
J. Phys.: Condens. Matter 29, 273002 (2017)
URL: http://stacks.iop.org/0953-8984/29/i=27/a=273002
bibtex

@article{ase-paper,
    author = {Larsen, Ask Hjorth and Mortensen, Jens Jørgen and Blomqvist, Jakob and Castelli, Ivano E and Christensen, Rune and Dułak, Marcin and Friis, Jesper and Groves, Michael N and Hammer, Bjørk and Hargus, Cory and Hermes, Eric D and Jennings, Paul C and Jensen, Peter Bjerre and Kermode, James and Kitchin, John R and Kolsbjerg, Esben Leonhard and Kubal, Joseph and Kaasbjerg, Kristen and Lysgaard, Steen and Maronsson, Jón Bergmann and Maxson, Tristan and Olsen, Thomas and Pastewka, Lars and Peterson, Andrew and Rostgaard, Carsten and Schiøtz, Jakob and Sch\"{u}tt, Ole and Strange, Mikkel and Thygesen, Kristian S and Vegge, Tejs and Vilhelmsen, Lasse and Walter, Michael and Zeng, Zhenhua and Jacobsen, Karsten W},
    title = "The atomic simulation environment—a Python library for working with atoms",
    journal = "J. Phys.: Condens. Matter",
    volume = "29",
    number = "27",
    pages = "273002",
    url = "http://stacks.iop.org/0953-8984/29/i=27/a=273002",
    year = "2017"
}

Close

atompaw_website

Atompaw (2025)
URL: https://github.com/atompaw
bibtex

@misc{atompaw_website,
    title = "Atompaw",
    year = "2025",
    url = "https://github.com/atompaw",
    howpublished = "\url{https://github.com/atompaw}"
}

Close

autotools_website

Autotools (2025)
URL: https://www.gnu.org/software/automake
bibtex

@misc{autotools_website,
    title = "Autotools",
    year = "2025",
    url = "https://www.gnu.org/software/automake",
    howpublished = "\url{https://www.gnu.org/software/automake}"
}

Close

berendsen_1984_molecular

Herman JC Berendsen, JPM van Postma, Wilfred F Van Gunsteren, ARHJ DiNola, Jan R Haak
Molecular dynamics with coupling to an external bath
J. Chem. Phys. 81, 3684–3690 (1984)

bibtex

@article{berendsen_1984_molecular,
    author = "Berendsen, Herman JC and Postma, JPM van and Van Gunsteren, Wilfred F and DiNola, ARHJ and Haak, Jan R",
    title = "Molecular dynamics with coupling to an external bath",
    journal = "J. Chem. Phys.",
    volume = "81",
    number = "8",
    pages = "3684--3690",
    year = "1984",
    publisher = "AIP Publishing"
}

Close

bouquiaux2021importance

Julien Bouquiaux, Samuel Ponc{'e}, Yongchao Jia, Anna Miglio, Masayoshi Mikami, Xavier Gonze
Importance of Long-Range Channel Sr Displacements for the Narrow Emission in Sr [Li2Al2O2N2]: Eu2+ Phosphor
Advanced Optical Materials 9, 2100649 (2021)
URL: https://onlinelibrary.wiley.com/doi/abs/10.1002/adom.202100649
bibtex

@article{bouquiaux2021importance,
    author = "Bouquiaux, Julien and Ponc{\'e}, Samuel and Jia, Yongchao and Miglio, Anna and Mikami, Masayoshi and Gonze, Xavier",
    title = "Importance of Long-Range Channel Sr Displacements for the Narrow Emission in Sr [Li2Al2O2N2]: Eu2+ Phosphor",
    journal = "Advanced Optical Materials",
    url = "https://onlinelibrary.wiley.com/doi/abs/10.1002/adom.202100649",
    doi = "10.1002/adom.202100649",
    volume = "9",
    number = "20",
    pages = "2100649",
    year = "2021",
    publisher = "Wiley Online Library"
}

Close

bouquiaux2023first

Julien Bouquiaux, Samuel Ponc{'e}, Yongchao Jia, Anna Miglio, Masayoshi Mikami, Xavier Gonze
A first-principles explanation of the luminescent line shape of SrLiAl3N4: Eu2+ phosphor for light-emitting diode applications
Chem. Mater. 35, 5353–5361 (2023)
URL: https://doi.org/10.1021/acs.chemmater.3c00537
bibtex

@article{bouquiaux2023first,
    author = "Bouquiaux, Julien and Ponc{\'e}, Samuel and Jia, Yongchao and Miglio, Anna and Mikami, Masayoshi and Gonze, Xavier",
    title = "A first-principles explanation of the luminescent line shape of SrLiAl3N4: Eu2+ phosphor for light-emitting diode applications",
    journal = "Chem. Mater.",
    url = "https://doi.org/10.1021/acs.chemmater.3c00537",
    doi = "10.1021/acs.chemmater.3c00537",
    volume = "35",
    number = "14",
    pages = "5353--5361",
    year = "2023",
    publisher = "ACS Publications"
}

Close

bousquet2024structural

Eric Bousquet, Mauro Fava, Zachary Romestan, Fernando G{'o}mez-Ortiz, Emma E McCabe, Aldo H Romero
Structural chirality and related properties in the periodic inorganic solids: Review and perspectives
J. Phys.: Condens. Matter 37, 163004 (2024)
URL: https://iopscience.iop.org/article/10.1088/1361-648X/adb674/meta
bibtex

@article{bousquet2024structural,
    author = "Bousquet, Eric and Fava, Mauro and Romestan, Zachary and G{\'o}mez-Ortiz, Fernando and McCabe, Emma E and Romero, Aldo H",
    title = "Structural chirality and related properties in the periodic inorganic solids: Review and perspectives",
    doi = "10.1088/1361-648X/adb674",
    number = "16",
    pages = "163004",
    url = "https://iopscience.iop.org/article/10.1088/1361-648X/adb674/meta",
    volume = "37",
    journal = "J. Phys.: Condens. Matter",
    year = "2024"
}

Close

braun2024

Maxime Braun, Bogdan Guster, Andrea Urru, Houria Kabbour, Eric Bousquet
Large dynamical magnetic effective charges and antimagnetoelectricity from spin and orbital origin in multiferroic \ceBiCoO3
Phys. Rev. B 110, 144442 (2024)
DOI: https://doi.org/10.1103/PhysRevB.110.144442
bibtex

@article{braun2024,
    author = "Braun, Maxime and Guster, Bogdan and Urru, Andrea and Kabbour, Houria and Bousquet, Eric",
    title = "Large dynamical magnetic effective charges and antimagnetoelectricity from spin and orbital origin in multiferroic \ce{BiCoO3}",
    journal = "Phys. Rev. B",
    volume = "110",
    issue = "14",
    pages = "144442",
    numpages = "14",
    year = "2024",
    month = "Oct",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.110.144442"
}

Close

bruneval2019improved

Fabien Bruneval
Improved density matrices for accurate molecular ionization potentials
Phys. Rev. B 99, 041118 (2019)
URL: https://doi.org/10.1103/PhysRevLett.103.176403
bibtex

@article{bruneval2019improved,
    author = "Bruneval, Fabien",
    title = "Improved density matrices for accurate molecular ionization potentials",
    journal = "Phys. Rev. B",
    url = "https://doi.org/10.1103/PhysRevLett.103.176403",
    volume = "99",
    number = "4",
    pages = "041118",
    year = "2019",
    publisher = "APS"
}

Close

bruneval2021improved

Fabien Bruneval, Mauricio Rodriguez-Mayorga, Patrick Rinke, Marc Dvorak
Improved one-shot total energies from the linearized GW density matrix
J. Chem. Theory Comput. 17, 2126–2136 (2021)
URL: https://doi.org/10.1021/acs.jctc.0c01264
bibtex

@article{bruneval2021improved,
    author = "Bruneval, Fabien and Rodriguez-Mayorga, Mauricio and Rinke, Patrick and Dvorak, Marc",
    title = "Improved one-shot total energies from the linearized {GW} density matrix",
    journal = "J. Chem. Theory Comput.",
    url = "https://doi.org/10.1021/acs.jctc.0c01264",
    volume = "17",
    number = "4",
    pages = "2126--2136",
    year = "2021",
    publisher = "ACS Publications"
}

Close

bryce2000indirect

David L Bryce, Roderick E Wasylishen
Indirect nuclear spin- spin coupling tensors in diatomic Molecules: A comparison of results obtained by experiment and first principles calculations
J. Am. Chem. Soc. 122, 3197–3205 (2000)

bibtex

@article{bryce2000indirect,
    author = "Bryce, David L and Wasylishen, Roderick E",
    title = "Indirect nuclear spin- spin coupling tensors in diatomic Molecules: A comparison of results obtained by experiment and first principles calculations",
    journal = "J. Am. Chem. Soc.",
    volume = "122",
    number = "13",
    pages = "3197--3205",
    year = "2000",
    publisher = "ACS Publications"
}

Close

cc4s_website

Cc4s (2025)
URL: https://manuals.cc4s.org/user-manual
bibtex

@misc{cc4s_website,
    title = "{Cc4s}",
    year = "2025",
    url = "https://manuals.cc4s.org/user-manual",
    howpublished = "\url{https://manuals.cc4s.org/user-manual}"
}

Close

chiangLLaMPLargeLanguage2024

Yuan Chiang, Elvis Hsieh, Chia-Hong Chou, Janosh Riebesell
LLaMP: Large Language Model Made Powerful for High-fidelity Materials Knowledge Retrieval and Distillation (2024)
URL: http://arxiv.org/abs/2401.17244
bibtex

@misc{chiangLLaMPLargeLanguage2024,
    author = "Chiang, Yuan and Hsieh, Elvis and Chou, Chia-Hong and Riebesell, Janosh",
    title = "{{LLaMP}}: {{Large Language Model Made Powerful}} for {{High-fidelity Materials Knowledge Retrieval}} and {{Distillation}}",
    shorttitle = "{{LLaMP}}",
    year = "2024",
    eprint = "2401.17244",
    eprinttype = "arXiv",
    doi = "10.48550/arXiv.2401.17244",
    url = "http://arxiv.org/abs/2401.17244"
}

Close

cmake_website

CMake (2025)
URL: https://cmake.org
bibtex

@misc{cmake_website,
    title = "CMake",
    year = "2025",
    url = "https://cmake.org",
    howpublished = "\url{https://cmake.org}"
}

Close

cublas_website

cuBLAS (2025)
URL: https://developer.nvidia.com/cublas
bibtex

@misc{cublas_website,
    title = "cuBLAS",
    year = "2025",
    url = "https://developer.nvidia.com/cublas",
    howpublished = "\url{https://developer.nvidia.com/cublas}"
}

Close

cufft_website

cuFFT (2025)
URL: https://developer.nvidia.com/cufft
bibtex

@misc{cufft_website,
    title = "cuFFT",
    year = "2025",
    url = "https://developer.nvidia.com/cufft",
    howpublished = "\url{https://developer.nvidia.com/cufft}"
}

Close

cusolver_website

cuSolver (2025)
URL: https://developer.nvidia.com/cusolver
bibtex

@misc{cusolver_website,
    title = "cuSolver",
    year = "2025",
    url = "https://developer.nvidia.com/cusolver",
    howpublished = "\url{https://developer.nvidia.com/cusolver}"
}

Close

deMelo2023

Pedro Miguel M. C. de Melo, Joao C. de Abreu, Bogdan Guster, Matteo Giantomassi, Zeila Zanolli, Xavier Gonze, Matthieu J. Verstraete
High-throughput analysis of Fr"ohlich-type polaron models
npj Comput. Mater. 9, 147 (2023)
URL: http://dx.doi.org/10.1038/s41524-023-01083-8
bibtex

@article{deMelo2023,
    author = "de Melo, Pedro Miguel M. C. and de Abreu, Joao C. and Guster, Bogdan and Giantomassi, Matteo and Zanolli, Zeila and Gonze, Xavier and Verstraete, Matthieu J.",
    title = {High-throughput analysis of {F}r\"{o}hlich-type polaron models},
    volume = "9",
    ISSN = "2057-3960",
    pages = "147",
    url = "http://dx.doi.org/10.1038/s41524-023-01083-8",
    DOI = "10.1038/s41524-023-01083-8",
    number = "1",
    journal = "npj Comput. Mater.",
    publisher = "Springer Science and Business Media LLC",
    year = "2023",
    month = "August"
}

Close

denawi2023gw

Adam Hassan Denawi, Fabien Bruneval, Marc Torrent, Mauricio Rodr{'\i}guez-Mayorga
GW density matrix for estimation of self-consistent GW total energies in solids
Phys. Rev. B 108, 125107 (2023)

bibtex

@article{denawi2023gw,
    author = "Denawi, Adam Hassan and Bruneval, Fabien and Torrent, Marc and Rodr{\'\i}guez-Mayorga, Mauricio",
    title = "{GW} density matrix for estimation of self-consistent {GW} total energies in solids",
    journal = "Phys. Rev. B",
    urs = "https://doi.org/10.1103/PhysRevB.108.125107",
    volume = "108",
    number = "12",
    pages = "125107",
    year = "2023",
    publisher = "APS"
}

Close

easybuild_website

Easybuild (2025)
URL: https://easybuild.io
bibtex

@misc{easybuild_website,
    title = "Easybuild",
    year = "2025",
    url = "https://easybuild.io",
    howpublished = "\url{https://easybuild.io}"
}

Close

elk

The Elk Code (2025)
URL: http://elk.sourceforge.net/
bibtex

@misc{elk,
    title = "{The Elk Code}",
    url = "http://elk.sourceforge.net/",
    howpublished = "\url{http://elk.sourceforge.net/}",
    year = "2025"
}

Close

fang2022evolutionary

Mu-Huai Fang, Zhen Bao, Wen-Tse Huang, Ru-Shi Liu
Evolutionary generation of phosphor materials and their progress in future applications for light-emitting diodes
Chem. Rev. 122, 11474–11513 (2022)
URL: https://doi.org/10.1021/acs.chemrev.1c00952
bibtex

@article{fang2022evolutionary,
    author = "Fang, Mu-Huai and Bao, Zhen and Huang, Wen-Tse and Liu, Ru-Shi",
    title = "Evolutionary generation of phosphor materials and their progress in future applications for light-emitting diodes",
    journal = "Chem. Rev.",
    url = "https://doi.org/10.1021/acs.chemrev.1c00952",
    doi = "10.1021/acs.chemrev.1c00952",
    volume = "122",
    number = "13",
    pages = "11474--11513",
    year = "2022",
    publisher = "ACS Publications"
}

Close

gaoRetrievalAugmentedGenerationLarge2024

Yunfan Gao, Yun Xiong, Xinyu Gao, Kangxiang Jia, Jinliu Pan, Yuxi Bi, Yi Dai, Jiawei Sun, Meng Wang, Haofen Wang
Retrieval-Augmented Generation for Large Language Models: A Survey (2024)
URL: http://arxiv.org/abs/2312.10997
bibtex

@misc{gaoRetrievalAugmentedGenerationLarge2024,
    author = "Gao, Yunfan and Xiong, Yun and Gao, Xinyu and Jia, Kangxiang and Pan, Jinliu and Bi, Yuxi and Dai, Yi and Sun, Jiawei and Wang, Meng and Wang, Haofen",
    title = "Retrieval-{{Augmented Generation}} for {{Large Language Models}}: {{A Survey}}",
    shorttitle = "Retrieval-{{Augmented Generation}} for {{Large Language Models}}",
    year = "2024",
    eprint = "2312.10997",
    eprinttype = "arXiv",
    doi = "10.48550/arXiv.2312.10997",
    url = "http://arxiv.org/abs/2312.10997"
}

Close

he_2021_tb2j

Xu He, Nicole Helbig, Matthieu J. Verstraete, Eric Bousquet
TB2J: A python package for computing magnetic interaction parameters
Comput. Phys. Commun. 264, 107938 (2021)
URL: https://www.sciencedirect.com/science/article/pii/S0010465521000679
bibtex

@article{he_2021_tb2j,
    author = "He, Xu and Helbig, Nicole and Verstraete, Matthieu J. and Bousquet, Eric",
    doi = "https://doi.org/10.1016/j.cpc.2021.107938",
    issn = "0010-4655",
    journal = "Comput. Phys. Commun.",
    keywords = "Heisenberg model, Exchange, Anisotropic exchange, Dzyaloshinskii–Moriya interaction, Green’s function",
    pages = "107938",
    title = "TB2J: A python package for computing magnetic interaction parameters",
    url = "https://www.sciencedirect.com/science/article/pii/S0010465521000679",
    volume = "264",
    year = "2021"
}

Close

he_2025_lawaf

Xu He, Gian-Marco Rignanese, Philippe Ghosez
LaWaF: a package for the flexible construction of lattice Wannier functions (2025)

bibtex

@misc{he_2025_lawaf,
    author = "He, Xu and Rignanese, Gian-Marco and Ghosez, Philippe",
    title = "{LaWaF}: a package for the flexible construction of lattice Wannier functions",
    year = "2025",
    howpublished = "\url{https://github.com/mailhexu/lawaf}"
}

Close

homebrew_website

Homebrew (2025)
URL: https://brew.sh
bibtex

@misc{homebrew_website,
    title = "Homebrew",
    year = "2025",
    url = "https://brew.sh",
    howpublished = "\url{https://brew.sh}"
}

Close

huang1950theory

Kun Huang, Avril Rhys
Theory of light absorption and non-radiative transitions in F-centres
Proc. R. Soc. London, Ser. A 204, 406–423 (1950)
URL: https://royalsocietypublishing.org/doi/abs/10.1098/rspa.1950.0184
bibtex

@article{huang1950theory,
    author = "Huang, Kun and Rhys, Avril",
    title = "Theory of light absorption and non-radiative transitions in F-centres",
    journal = "Proc. R. Soc. London, Ser. A",
    url = "https://royalsocietypublishing.org/doi/abs/10.1098/rspa.1950.0184",
    doi = "10.1098/rspa.1950.0184",
    volume = "204",
    number = "1078",
    pages = "406--423",
    year = "1950",
    publisher = "The Royal Society London"
}

Close

jablonka14ExamplesHow2023

Kevin Maik Jablonka, Qianxiang Ai, Alexander Al-Feghali, Shruti Badhwar, Joshua D. Bocarsly, Andres M. Bran, Stefan Bringuier, L. Catherine Brinson, Kamal Choudhary, Defne Circi, Sam Cox, Wibe A. de Jong, Matthew L. Evans, Nicolas Gastellu, Jerome Genzling, María Victoria Gil, Ankur K. Gupta, Zhi Hong, Alishba Imran, Sabine Kruschwitz, Anne Labarre, Jakub Lála, Tao Liu, Steven Ma, Sauradeep Majumdar, Garrett W. Merz, Nicolas Moitessier, Elias Moubarak, Beatriz Mouriño, Brenden Pelkie, Michael Pieler, Mayk Caldas Ramos, Bojana Rankovi'{c}, Samuel G. Rodriques, Jacob N. Sanders, Philippe Schwaller, Marcus Schwarting, Jiale Shi, Berend Smit, Ben E. Smith, Joren Van Herck, Christoph V"{o}lker, Logan Ward, Sean Warren, Benjamin Weiser, Sylvester Zhang, Xiaoqi Zhang, Ghezal Ahmad Zia, Aristana Scourtas, K. J. Schmidt, Ian Foster, Andrew D. White, Ben Blaiszik
14 Examples of How LLMs Can Transform Materials Science and Chemistry: A Reflection on a Large Language Model Hackathon
Digital Discovery 2, 1233–1250 (2023)
URL: https://pubs.rsc.org/en/content/articlelanding/2023/dd/d3dd00113j
bibtex

@article{jablonka14ExamplesHow2023,
    author = {Jablonka, Kevin Maik and Ai, Qianxiang and Al-Feghali, Alexander and Badhwar, Shruti and Bocarsly, Joshua D. and Bran, Andres M. and Bringuier, Stefan and Brinson, L. Catherine and Choudhary, Kamal and Circi, Defne and Cox, Sam and de Jong, Wibe A. and Evans, Matthew L. and Gastellu, Nicolas and Genzling, Jerome and Gil, María Victoria and Gupta, Ankur K. and Hong, Zhi and Imran, Alishba and Kruschwitz, Sabine and Labarre, Anne and Lála, Jakub and Liu, Tao and Ma, Steven and Majumdar, Sauradeep and Merz, Garrett W. and Moitessier, Nicolas and Moubarak, Elias and Mouriño, Beatriz and Pelkie, Brenden and Pieler, Michael and Ramos, Mayk Caldas and Rankovi\'{c}, Bojana and Rodriques, Samuel G. and Sanders, Jacob N. and Schwaller, Philippe and Schwarting, Marcus and Shi, Jiale and Smit, Berend and Smith, Ben E. and Herck, Joren Van and V\"{o}lker, Christoph and Ward, Logan and Warren, Sean and Weiser, Benjamin and Zhang, Sylvester and Zhang, Xiaoqi and Zia, Ghezal Ahmad and Scourtas, Aristana and Schmidt, K. J. and Foster, Ian and White, Andrew D. and Blaiszik, Ben},
    title = "14 Examples of How {{LLMs}} Can Transform Materials Science and Chemistry: A Reflection on a Large Language Model Hackathon",
    year = "2023",
    journal = "Digital Discovery",
    volume = "2",
    number = "5",
    pages = "1233--1250",
    publisher = "RSC",
    issn = "2635-098X",
    doi = "10.1039/D3DD00113J",
    url = "https://pubs.rsc.org/en/content/articlelanding/2023/dd/d3dd00113j"
}

Close

jia_2022_dynamic

Jiahui Jia, Xu He, Arsalan Akhtar, Gervasi Herranz, Miguel Pruneda
Dynamic control of octahedral rotation in perovskites by defect engineering
Phys. Rev. B 105, 224112 (2022)
URL: https://link.aps.org/doi/10.1103/PhysRevB.105.224112
bibtex

@article{jia_2022_dynamic,
    author = "Jia, Jiahui and He, Xu and Akhtar, Arsalan and Herranz, Gervasi and Pruneda, Miguel",
    title = "Dynamic control of octahedral rotation in perovskites by defect engineering",
    journal = "Phys. Rev. B",
    volume = "105",
    issue = "22",
    pages = "224112",
    numpages = "11",
    year = "2022",
    month = "Jun",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.105.224112",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.105.224112"
}

Close

jin2021photoluminescence

Yu Jin, Marco Govoni, Gary Wolfowicz, Sean E Sullivan, F Joseph Heremans, David D Awschalom, Giulia Galli
Photoluminescence spectra of point defects in semiconductors: Validation of first-principles calculations
Phys. Rev. Mater. 5, 084603 (2021)
URL: https://link.aps.org/doi/10.1103/PhysRevMaterials.5.084603
bibtex

@article{jin2021photoluminescence,
    author = "Jin, Yu and Govoni, Marco and Wolfowicz, Gary and Sullivan, Sean E and Heremans, F Joseph and Awschalom, David D and Galli, Giulia",
    title = "Photoluminescence spectra of point defects in semiconductors: Validation of first-principles calculations",
    journal = "Phys. Rev. Mater.",
    volume = "5",
    number = "8",
    pages = "084603",
    year = "2021",
    url = "https://link.aps.org/doi/10.1103/PhysRevMaterials.5.084603",
    doi = "10.1103/PhysRevMaterials.5.084603",
    publisher = "APS"
}

Close

kokkos_website

Kokkos performance libray (2025)
URL: https://kokkos.org
bibtex

@misc{kokkos_website,
    title = "Kokkos performance libray",
    year = "2025",
    url = "https://kokkos.org",
    howpublished = "\url{https://kokkos.org}"
}

Close

langsim

Yuan Chiang, Giuseppe Fisicaro, Jan Janssen, Greg Juhasz, Sarom Leang, Bernadette Mohr, Utkarsh Pratiush, Francesco Ricci, Leopold Talirz, Pablo Andres Unzueta, Trung Vo, Gabriel Vogel, Luke Zondagh, Sebastian Pagel
LangSim (2025)
URL: https://github.com/jan-janssen/LangSim/blob/main/notebooks/demonstration.ipynb
bibtex

@misc{langsim,
    author = "Chiang, Yuan and Fisicaro, Giuseppe and Janssen, Jan and Juhasz, Greg and Leang, Sarom and Mohr, Bernadette and Pratiush, Utkarsh and Ricci, Francesco and Talirz, Leopold and Unzueta, Pablo Andres and Vo, Trung and Vogel, Gabriel and Zondagh, Luke and Pagel, Sebastian",
    title = "{LangSim}",
    url = "https://github.com/jan-janssen/LangSim/blob/main/notebooks/demonstration.ipynb",
    howpublished = "\url{https://github.com/jan-janssen/LangSim/blob/main/notebooks/demonstration.ipynb}",
    year = "2025"
}

Close

li2025luminescence

Zewei Li, Jiahao Xie, Muhammad Faizan, Shengqiao Wang, Xiankai Chen, Lijun Zhang
Luminescence From Localized States in Solids: A First-Principles Perspective
Adv. Funct. Mater. 35, 2422716 (2025)
URL: https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202422716
bibtex

@article{li2025luminescence,
    author = "Li, Zewei and Xie, Jiahao and Faizan, Muhammad and Wang, Shengqiao and Chen, Xiankai and Zhang, Lijun",
    title = "Luminescence From Localized States in Solids: A First-Principles Perspective",
    journal = "Adv. Funct. Mater.",
    url = "https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202422716",
    doi = "10.1002/adfm.202422716",
    volume = "35",
    pages = "2422716",
    year = "2025",
    publisher = "Wiley Online Library"
}

Close

lruj_tutorial

Lórien MacEnulty, Donat Adams
Abinit \textttlrUJ Tutorial (2024)
URL: https://docs.abinit.org/tutorial/lruj/
bibtex

@misc{lruj_tutorial,
    author = "MacEnulty, Lórien and Adams, Donat",
    title = "Abinit \texttt{lrUJ} Tutorial",
    year = "2024",
    url = "https://docs.abinit.org/tutorial/lruj/",
    note = "{A}ccessed: 10-04-2025, {URL}: https://docs.abinit.org/tutorial/lruj",
    howpublished = "\url{https://docs.abinit.org/tutorial/lruj}"
}

Close

m.branAugmentingLargeLanguage2024

Andres M. Bran, Sam Cox, Oliver Schilter, Carlo Baldassari, Andrew D. White, Philippe Schwaller
Augmenting Large Language Models with Chemistry Tools
Nature Machine Intelligence 6, 525–535 (2024)
URL: https://www.nature.com/articles/s42256-024-00832-8
bibtex

@article{m.branAugmentingLargeLanguage2024,
    author = "M. Bran, Andres and Cox, Sam and Schilter, Oliver and Baldassari, Carlo and White, Andrew D. and Schwaller, Philippe",
    title = "Augmenting Large Language Models with Chemistry Tools",
    year = "2024",
    journal = "Nature Machine Intelligence",
    shortjournal = "Nat Mach Intell",
    volume = "6",
    number = "5",
    pages = "525--535",
    publisher = "Nature Publishing Group",
    issn = "2522-5839",
    optdoi = "10.1038/s42256-024-00832-8",
    url = "https://www.nature.com/articles/s42256-024-00832-8"
}

Close

metapsp

Donald R. Hamann
The METAPSP project (2025)
URL: http://mat-simresearch.com/
bibtex

@misc{metapsp,
    author = "Hamann, Donald R.",
    title = "The METAPSP project",
    url = "http://mat-simresearch.com/",
    howpublished = "\url{http://mat-simresearch.com/}",
    year = "2025"
}

Close

miretAreLLMsReady2024

Santiago Miret, N. M. Anoop Krishnan
Are LLMs Ready for Real-World Materials Discovery? (2024)
URL: http://arxiv.org/abs/2402.05200
bibtex

@misc{miretAreLLMsReady2024,
    author = "Miret, Santiago and Krishnan, N. M. Anoop",
    title = "Are {{LLMs Ready}} for {{Real-World Materials Discovery}}?",
    year = "2024",
    eprint = "2402.05200",
    eprinttype = "arXiv",
    journal = "arxiv",
    optdoi = "10.48550/arXiv.2402.05200",
    url = "http://arxiv.org/abs/2402.05200"
}

Close

openmp_website

OpenMP (2025)
URL: https://www.openmp.org
bibtex

@misc{openmp_website,
    title = "OpenMP",
    year = "2025",
    url = "https://www.openmp.org",
    howpublished = "\url{https://www.openmp.org}"
}

Close

rabe_1995_localized

KM Rabe, UV Waghmare
Localized basis for effective lattice Hamiltonians: Lattice Wannier functions
Phys. Rev. B 52, 13236 (1995)

bibtex

@article{rabe_1995_localized,
    author = "Rabe, KM and Waghmare, UV",
    title = "Localized basis for effective lattice Hamiltonians: Lattice Wannier functions",
    journal = "Phys. Rev. B",
    volume = "52",
    number = "18",
    pages = "13236",
    year = "1995",
    publisher = "APS"
}

Close

rocblas_website

rocBLAS (2025)
URL: https://github.com/ROCm/rocblas
bibtex

@misc{rocblas_website,
    title = "rocBLAS",
    year = "2025",
    url = "https://github.com/ROCm/rocblas",
    howpublished = "\url{https://github.com/ROCm/rocblas}"
}

Close

rocfft_website

rocFFT (2025)
URL: https://github.com/ROCm/rocfft
bibtex

@misc{rocfft_website,
    title = "rocFFT",
    year = "2025",
    url = "https://github.com/ROCm/rocfft",
    howpublished = "\url{https://github.com/ROCm/rocfft}"
}

Close

rocsolver_website

rocSolver (2025)
URL: https://github.com/ROCm/rocsolver
bibtex

@misc{rocsolver_website,
    title = "rocSolver",
    year = "2025",
    url = "https://github.com/ROCm/rocsolver",
    howpublished = "\url{https://github.com/ROCm/rocsolver}"
}

Close

shirts2017reweighting

Michael R. Shirts
Reweighting from the mixture distribution as a better way to describe the Multistate Bennett Acceptance Ratio (2017)

bibtex

@misc{shirts2017reweighting,
    author = "Shirts, Michael R.",
    title = "Reweighting from the mixture distribution as a better way to describe the {Multistate Bennett Acceptance Ratio}",
    year = "2017",
    eprint = "1704.00891",
    archivePrefix = "arXiv"
}

Close

sio_ab_2019

Weng Hong Sio, Carla Verdi, Samuel Poncé, Feliciano Giustino
Ab initio theory of polarons: Formalism and applications
Phys. Rev. B 99, 235139 (2019)
URL: https://link.aps.org/doi/10.1103/PhysRevB.99.235139
bibtex

@article{sio_ab_2019,
    author = "Sio, Weng Hong and Verdi, Carla and Poncé, Samuel and Giustino, Feliciano",
    title = "Ab initio theory of polarons: {Formalism} and applications",
    volume = "99",
    shorttitle = "Ab initio theory of polarons",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.99.235139",
    journal = "Phys. Rev. B",
    month = "June",
    year = "2019",
    pages = "235139"
}

Close

sio_polarons_2019

Weng Hong Sio, Carla Verdi, Samuel Poncé, Feliciano Giustino
Polarons from First Principles, without Supercells
Phys. Rev. Lett. 122, 246403 (2019)
URL: https://link.aps.org/doi/10.1103/PhysRevLett.122.246403
bibtex

@article{sio_polarons_2019,
    author = "Sio, Weng Hong and Verdi, Carla and Poncé, Samuel and Giustino, Feliciano",
    title = "Polarons from First Principles, without Supercells",
    volume = "122",
    url = "https://link.aps.org/doi/10.1103/PhysRevLett.122.246403",
    journal = "Phys. Rev. Lett.",
    month = "June",
    year = "2019",
    pages = "246403"
}

Close

solovyev_2021_exchange

I. V. Solovyev
Exchange interactions and magnetic force theorem
Phys. Rev. B 103, 104428 (2021)
URL: https://link.aps.org/doi/10.1103/PhysRevB.103.104428
bibtex

@article{solovyev_2021_exchange,
    author = "Solovyev, I. V.",
    title = "Exchange interactions and magnetic force theorem",
    journal = "Phys. Rev. B",
    volume = "103",
    issue = "10",
    pages = "104428",
    numpages = "14",
    year = "2021",
    month = "Mar",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.103.104428",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.103.104428"
}

Close

spack_website

Spack (2025)
URL: https://spack.io
bibtex

@misc{spack_website,
    title = "Spack",
    year = "2025",
    url = "https://spack.io",
    howpublished = "\url{https://spack.io}"
}

Close

tgcc_website

TGCC supercomputing center (2025)
URL: https://www-hpc.cea.fr/en/TGCC.html
bibtex

@misc{tgcc_website,
    title = "TGCC supercomputing center",
    year = "2025",
    url = "https://www-hpc.cea.fr/en/TGCC.html",
    howpublished = "\url{https://www-hpc.cea.fr/en/TGCC.html}"
}

Close

vasilchenko_polarons_cubic_2024

Vasilii Vasilchenko, Xavier Gonze
Polarons in the cubic generalized Fr"ohlich model: Spontaneous symmetry breaking
Phys. Rev. B 109, 184301 (2024)
URL: https://link.aps.org/doi/10.1103/PhysRevB.109.184301
bibtex

@article{vasilchenko_polarons_cubic_2024,
    author = "Vasilchenko, Vasilii and Gonze, Xavier",
    title = {Polarons in the cubic generalized {Fr\"ohlich} model: {S}pontaneous symmetry breaking},
    journal = "Phys. Rev. B",
    volume = "109",
    issue = "18",
    pages = "184301",
    numpages = "14",
    year = "2024",
    month = "May",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.109.184301",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.109.184301"
}

Close

wangDREAMSDensityFunctional2025

Ziqi Wang, Hongshuo Huang, Hancheng Zhao, Changwen Xu, Shang Zhu, Jan Janssen, Venkatasubramanian Viswanathan
DREAMS: Density Functional Theory Based Research Engine for Agentic Materials Simulation (2025)
URL: http://arxiv.org/abs/2507.14267
bibtex

@misc{wangDREAMSDensityFunctional2025,
    author = "Wang, Ziqi and Huang, Hongshuo and Zhao, Hancheng and Xu, Changwen and Zhu, Shang and Janssen, Jan and Viswanathan, Venkatasubramanian",
    title = "{{DREAMS}}: {{Density Functional Theory Based Research Engine}} for {{Agentic Materials Simulation}}",
    shorttitle = "{{DREAMS}}",
    year = "2025",
    eprint = "2507.14267",
    eprinttype = "arXiv",
    eprintclass = "cs",
    doi = "10.48550/arXiv.2507.14267",
    url = "http://arxiv.org/abs/2507.14267"
}

Close

wolfowicz2021quantum

Gary Wolfowicz, F Joseph Heremans, Christopher P Anderson, Shun Kanai, Hosung Seo, Adam Gali, Giulia Galli, David D Awschalom
Quantum guidelines for solid-state spin defects
Nat. Rev. Mater. 6, 906–925 (2021)
URL: https://www.nature.com/articles/s41578-021-00306-y
bibtex

@article{wolfowicz2021quantum,
    author = "Wolfowicz, Gary and Heremans, F Joseph and Anderson, Christopher P and Kanai, Shun and Seo, Hosung and Gali, Adam and Galli, Giulia and Awschalom, David D",
    title = "Quantum guidelines for solid-state spin defects",
    journal = "Nat. Rev. Mater.",
    url = "https://www.nature.com/articles/s41578-021-00306-y",
    doi = "10.1038/s41578-021-00306-y",
    volume = "6",
    number = "10",
    pages = "906--925",
    year = "2021",
    publisher = "Nature Publishing Group UK London"
}

Close

yaml_website

YAML (2025)
URL: https://yaml.org
bibtex

@misc{yaml_website,
    title = "YAML",
    year = "2025",
    url = "https://yaml.org",
    howpublished = "\url{https://yaml.org}"
}

Close

yuLargelanguageModelsGamechangers2024

Songlin Yu, Nian Ran, Jianjun Liu
Large-Language Models: The Game-Changers for Materials Science Research
Artificial Intelligence Chemistry 2, 100076 (2024)
DOI: https://doi.org/10.1016/j.aichem.2024.100076
bibtex

@article{yuLargelanguageModelsGamechangers2024,
    author = "Yu, Songlin and Ran, Nian and Liu, Jianjun",
    title = "Large-Language Models: {{The}} Game-Changers for Materials Science Research",
    shorttitle = "Large-Language Models",
    year = "2024",
    month = "December",
    journal = "Artificial Intelligence Chemistry",
    volume = "2",
    number = "2",
    pages = "100076",
    issn = "2949-7477",
    doi = "10.1016/j.aichem.2024.100076"
}

Close

zhang_2023_displacive

Yajun Zhang, Jingtong Zhang, Jiahang Li, M. P. K. Sahoo, Xu He, Jie Wang, Philippe Ghosez
Displacive phase transitions in infinite-layer nickelates from first- and second-principles calculations
Phys. Rev. B 108, 165117 (2023)
URL: https://link.aps.org/doi/10.1103/PhysRevB.108.165117
bibtex

@article{zhang_2023_displacive,
    author = "Zhang, Yajun and Zhang, Jingtong and Li, Jiahang and Sahoo, M. P. K. and He, Xu and Wang, Jie and Ghosez, Philippe",
    doi = "10.1103/PhysRevB.108.165117",
    issue = "16",
    journal = "Phys. Rev. B",
    month = "Oct",
    numpages = "10",
    pages = "165117",
    publisher = "American Physical Society",
    title = "Displacive phase transitions in infinite-layer nickelates from first- and second-principles calculations",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.108.165117",
    volume = "108",
    year = "2023"
}

Close

zhang_2023_rareearth

Yajun Zhang, Jingtong Zhang, Xu He, Jie Wang, Philippe Ghosez
Rare-earth control of phase transitions in infinite-layer nickelates
PNAS Nexus 2, 1 (2023)
URL: https://doi.org/10.1093/pnasnexus/pgad108
bibtex

@article{zhang_2023_rareearth,
    author = "Zhang, Yajun and Zhang, Jingtong and He, Xu and Wang, Jie and Ghosez, Philippe",
    optdoi = "10.1093/pnasnexus/pgad108",
    opteprint = "https://academic.oup.com/pnasnexus/article-pdf/2/5/pgad108/52222065/pgad108.pdf",
    journal = "PNAS Nexus",
    month = "03",
    number = "5",
    pages = "1",
    title = "Rare-earth control of phase transitions in infinite-layer nickelates",
    url = "https://doi.org/10.1093/pnasnexus/pgad108",
    volume = "2",
    year = "2023"
}

Close

zhang_2024_finitetemperature

Huazhang Zhang, Hao-Cheng Thong, Louis Bastogne, Churen Gui, Xu He, Philippe Ghosez
Finite-temperature properties of the antiferroelectric perovskite \(\mathrmPbZrO_3\) from a deep-learning interatomic potential
Phys. Rev. B 110, 054109 (2024)
URL: https://link.aps.org/doi/10.1103/PhysRevB.110.054109
bibtex

@article{zhang_2024_finitetemperature,
    author = "Zhang, Huazhang and Thong, Hao-Cheng and Bastogne, Louis and Gui, Churen and He, Xu and Ghosez, Philippe",
    doi = "10.1103/PhysRevB.110.054109",
    issue = "5",
    journal = "Phys. Rev. B",
    month = "Aug",
    numpages = "16",
    pages = "054109",
    publisher = "American Physical Society",
    title = "Finite-temperature properties of the antiferroelectric perovskite ${\mathrm{PbZrO}}\_{3}$ from a deep-learning interatomic potential",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.110.054109",
    volume = "110",
    year = "2024"
}

Close

zhang_2025_electronic

Yajun Zhang, Xu He, Huadong Yong, Jie Wang, Xingyi Zhang, Philippe Ghosez
Electronic and magnetic transitions in infinite-layer nickelates by strain-orbital engineering
Phys. Rev. B 111, 045133 (2025)
URL: https://link.aps.org/doi/10.1103/PhysRevB.111.045133
bibtex

@article{zhang_2025_electronic,
    author = "Zhang, Yajun and He, Xu and Yong, Huadong and Wang, Jie and Zhang, Xingyi and Ghosez, Philippe",
    doi = "10.1103/PhysRevB.111.045133",
    issue = "4",
    journal = "Phys. Rev. B",
    month = "Jan",
    numpages = "10",
    pages = "045133",
    publisher = "American Physical Society",
    title = "Electronic and magnetic transitions in infinite-layer nickelates by strain-orbital engineering",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.111.045133",
    volume = "111",
    year = "2025"
}

Close

zhaoRetrievalAugmentedGeneration2024

Siyun Zhao, Yuqing Yang, Zilong Wang, Zhiyuan He, Luna K. Qiu, Lili Qiu
Retrieval Augmented Generation (RAG) and Beyond: A Comprehensive Survey on How to Make Your LLMs Use External Data More Wisely (2024)
URL: http://arxiv.org/abs/2409.14924
bibtex

@misc{zhaoRetrievalAugmentedGeneration2024,
    author = "Zhao, Siyun and Yang, Yuqing and Wang, Zilong and He, Zhiyuan and Qiu, Luna K. and Qiu, Lili",
    title = "Retrieval {{Augmented Generation}} ({{RAG}}) and {{Beyond}}: {{A Comprehensive Survey}} on {{How}} to {{Make}} Your {{LLMs}} Use {{External Data More Wisely}}",
    shorttitle = "Retrieval {{Augmented Generation}} ({{RAG}}) and {{Beyond}}",
    year = "2024",
    eprint = "2409.14924",
    eprinttype = "arXiv",
    eprintclass = "cs",
    optdoi = "10.48550/arXiv.2409.14924",
    url = "http://arxiv.org/abs/2409.14924"
}

Close

zhouGreaterAutonomyMaterials2025

Lianhao Zhou, Hongyi Ling, Keqiang Yan, Kaiji Zhao, Xiaoning Qian, Raymundo Arróyave, Xiaofeng Qian, Shuiwang Ji
Toward Greater Autonomy in Materials Discovery Agents: Unifying Planning, Physics, and Scientists (2025)
URL: https://arxiv.org/abs/2506.05616v2
bibtex

@misc{zhouGreaterAutonomyMaterials2025,
    author = "Zhou, Lianhao and Ling, Hongyi and Yan, Keqiang and Zhao, Kaiji and Qian, Xiaoning and Arróyave, Raymundo and Qian, Xiaofeng and Ji, Shuiwang",
    title = "Toward {{Greater Autonomy}} in {{Materials Discovery Agents}}: {{Unifying Planning}}, {{Physics}}, and {{Scientists}}",
    shorttitle = "Toward {{Greater Autonomy}} in {{Materials Discovery Agents}}",
    year = "2025",
    url = "https://arxiv.org/abs/2506.05616v2",
    urldate = "2025-06-19"
}

Close

zhuLargeLanguageModels2024

Yutao Zhu, Huaying Yuan, Shuting Wang, Jiongnan Liu, Wenhan Liu, Chenlong Deng, Haonan Chen, Zheng Liu, Zhicheng Dou, Ji-Rong Wen
Large Language Models for Information Retrieval: A Survey (2024)
URL: http://arxiv.org/abs/2308.07107
bibtex

@misc{zhuLargeLanguageModels2024,
    author = "Zhu, Yutao and Yuan, Huaying and Wang, Shuting and Liu, Jiongnan and Liu, Wenhan and Deng, Chenlong and Chen, Haonan and Liu, Zheng and Dou, Zhicheng and Wen, Ji-Rong",
    title = "Large {{Language Models}} for {{Information Retrieval}}: {{A Survey}}",
    shorttitle = "Large {{Language Models}} for {{Information Retrieval}}",
    year = "2024",
    eprint = "2308.07107",
    eprinttype = "arXiv",
    doi = "10.48550/arXiv.2308.07107",
    url = "http://arxiv.org/abs/2308.07107"
}

Close

zimmermannReflections2024Large2024

Yoel Zimmermann, Adib Bazgir, Zartashia Afzal, Fariha Agbere, Qianxiang Ai, Nawaf Alampara, Alexander Al-Feghali, Mehrad Ansari, Dmytro Antypov, Amro Aswad, Jiaru Bai, Viktoriia Baibakova, Devi Dutta Biswajeet, Erik Bitzek, Joshua D. Bocarsly, Anna Borisova, Andres M. Bran, L. Catherine Brinson, Marcel Moran Calderon, Alessandro Canalicchio, Victor Chen, Yuan Chiang, Defne Circi, Benjamin Charmes, Vikrant Chaudhary, Zizhang Chen, Min-Hsueh Chiu, Judith Clymo, Kedar Dabhadkar, Nathan Daelman, Archit Datar, Matthew L. Evans, Maryam Ghazizade Fard, Giuseppe Fisicaro, Abhijeet Sadashiv Gangan, Janine George, Jose D. Cojal Gonzalez, Michael G"{o}tte, Ankur K. Gupta, Hassan Harb, Pengyu Hong, Abdelrahman Ibrahim, Ahmed Ilyas, Alishba Imran, Kevin Ishimwe, Ramsey Issa, Kevin Maik Jablonka, Colin Jones, Tyler R. Josephson, Greg Juhasz, Sarthak Kapoor, Rongda Kang, Ghazal Khalighinejad, Sartaaj Khan, Sascha Klawohn, Suneel Kuman, Alvin Noe Ladines, Sarom Leang, Magdalena Lederbauer, Sheng-Lun Mark Liao, Hao Liu, Xuefeng Liu, Stanley Lo, Sandeep Madireddy, Piyush Ranjan Maharana, Shagun Maheshwari, Soroush Mahjoubi, José A. Márquez, Rob Mills, Trupti Mohanty, Bernadette Mohr, Seyed Mohamad Moosavi, Alexander Mo\ss{}hammer, Amirhossein D. Naghdi, Aakash Naik, Oleksandr Narykov, Hampus N"{a}sstr"{o}m, Xuan Vu Nguyen, Xinyi Ni, Dana O’Connor, Teslim Olayiwola, Federico Ottomano, Aleyna Beste Ozhan, Sebastian Pagel, Chiku Parida, Jaehee Park, Vraj Patel, Elena Patyukova, Martin Hoffmann Petersen, Luis Pinto, Jos'{e} M. Pizarro, Dieter Plessers, Tapashree Pradhan, Utkarsh Pratiush, Charishma Puli, Andrew Qin, Mahyar Rajabi, Francesco Ricci, Elliot Risch, Martiño R'{i}os-Garc'{i}a, Aritra Roy, Tehseen Rug, Hasan M. Sayeed, Markus Scheidgen, Mara Schilling-Wilhelmi, Marcel Schloz, Fabian Sch"{o}ppach, Julia Schumann, Philippe Schwaller, Marcus Schwarting, Samiha Sharlin, Kevin Shen, Jiale Shi, Pradip Si, Jennifer D’Souza, Taylor Sparks, Suraj Sudhakar, Leopold Talirz, Dandan Tang, Olga Taran, Carla Terboven, Mark Tropin, Anastasiia Tsymbal, Katharina Ueltzen, Pablo Andres Unzueta, Archit Vasan, Tirtha Vinchurkar, Trung Vo, Gabriel Vogel, Christoph V"{o}lker, Jan Weinreich, Faradawn Yang, Mohd Zaki, Chi Zhang, Sylvester Zhang, Weijie Zhang, Ruijie Zhu, Shang Zhu, Jan Janssen, Ian Foster, Ben Blaiszik
Reflections from the 2024 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry (2024)
URL: http://arxiv.org/abs/2411.15221
bibtex

@misc{zimmermannReflections2024Large2024,
    author = {Zimmermann, Yoel and Bazgir, Adib and Afzal, Zartashia and Agbere, Fariha and Ai, Qianxiang and Alampara, Nawaf and Al-Feghali, Alexander and Ansari, Mehrad and Antypov, Dmytro and Aswad, Amro and Bai, Jiaru and Baibakova, Viktoriia and Biswajeet, Devi Dutta and Bitzek, Erik and Bocarsly, Joshua D. and Borisova, Anna and Bran, Andres M. and Brinson, L. Catherine and Calderon, Marcel Moran and Canalicchio, Alessandro and Chen, Victor and Chiang, Yuan and Circi, Defne and Charmes, Benjamin and Chaudhary, Vikrant and Chen, Zizhang and Chiu, Min-Hsueh and Clymo, Judith and Dabhadkar, Kedar and Daelman, Nathan and Datar, Archit and Evans, Matthew L. and Fard, Maryam Ghazizade and Fisicaro, Giuseppe and Gangan, Abhijeet Sadashiv and George, Janine and Gonzalez, Jose D. Cojal and G\"{o}tte, Michael and Gupta, Ankur K. and Harb, Hassan and Hong, Pengyu and Ibrahim, Abdelrahman and Ilyas, Ahmed and Imran, Alishba and Ishimwe, Kevin and Issa, Ramsey and Jablonka, Kevin Maik and Jones, Colin and Josephson, Tyler R. and Juhasz, Greg and Kapoor, Sarthak and Kang, Rongda and Khalighinejad, Ghazal and Khan, Sartaaj and Klawohn, Sascha and Kuman, Suneel and Ladines, Alvin Noe and Leang, Sarom and Lederbauer, Magdalena and Liao, Sheng-Lun Mark and Liu, Hao and Liu, Xuefeng and Lo, Stanley and Madireddy, Sandeep and Maharana, Piyush Ranjan and Maheshwari, Shagun and Mahjoubi, Soroush and Márquez, José A. and Mills, Rob and Mohanty, Trupti and Mohr, Bernadette and Moosavi, Seyed Mohamad and Mo\ss{}hammer, Alexander and Naghdi, Amirhossein D. and Naik, Aakash and Narykov, Oleksandr and N\"{a}sstr\"{o}m, Hampus and Nguyen, Xuan Vu and Ni, Xinyi and O'Connor, Dana and Olayiwola, Teslim and Ottomano, Federico and Ozhan, Aleyna Beste and Pagel, Sebastian and Parida, Chiku and Park, Jaehee and Patel, Vraj and Patyukova, Elena and Petersen, Martin Hoffmann and Pinto, Luis and Pizarro, Jos\'{e} M. and Plessers, Dieter and Pradhan, Tapashree and Pratiush, Utkarsh and Puli, Charishma and Qin, Andrew and Rajabi, Mahyar and Ricci, Francesco and Risch, Elliot and R\'{i}os-Garc\'{i}a, Martiño and Roy, Aritra and Rug, Tehseen and Sayeed, Hasan M. and Scheidgen, Markus and Schilling-Wilhelmi, Mara and Schloz, Marcel and Sch\"{o}ppach, Fabian and Schumann, Julia and Schwaller, Philippe and Schwarting, Marcus and Sharlin, Samiha and Shen, Kevin and Shi, Jiale and Si, Pradip and D'Souza, Jennifer and Sparks, Taylor and Sudhakar, Suraj and Talirz, Leopold and Tang, Dandan and Taran, Olga and Terboven, Carla and Tropin, Mark and Tsymbal, Anastasiia and Ueltzen, Katharina and Unzueta, Pablo Andres and Vasan, Archit and Vinchurkar, Tirtha and Vo, Trung and Vogel, Gabriel and V\"{o}lker, Christoph and Weinreich, Jan and Yang, Faradawn and Zaki, Mohd and Zhang, Chi and Zhang, Sylvester and Zhang, Weijie and Zhu, Ruijie and Zhu, Shang and Janssen, Jan and Foster, Ian and Blaiszik, Ben},
    title = "Reflections from the 2024 {{Large Language Model}} ({{LLM}}) {{Hackathon}} for {{Applications}} in {{Materials Science}} and {{Chemistry}}",
    year = "2024",
    eprint = "2411.15221",
    eprinttype = "arXiv",
    doi = "10.48550/arXiv.2411.15221",
    url = "http://arxiv.org/abs/2411.15221"
}

Close