DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

Andrew M. Teale; Trygve Helgaker; Andreas Savin; Carlo Adamo; Bálint Aradi; Alexei V. Arbuznikov; Paul W. Ayers; Evert Jan Baerends; Vincenzo Barone; Patrizia Calaminici; Eric Cancès; Emily A. Carter; Pratim Kumar Chattaraj; Henry Chermette; Ilaria Ciofini; T. Daniel Crawford; Frank De Proft; John F. Dobson; Claudia Draxl; Thomas Frauenheim; Emmanuel Fromager; Patricio Fuentealba; Laura Gagliardi; Giulia Galli; Jiali Gao; Paul Geerlings; Nikitas Gidopoulos; Peter M.W. Gill; Paola Gori-Giorgi; Andreas Görling; Tim Gould; Stefan Grimme; Oleg Gritsenko; Hans Jørgen Aagaard Jensen; Erin R. Johnson; Robert O. Jones; Martin Kaupp; Andreas M. Köster; Leeor Kronik; Anna I. Krylov; Simen Kvaal; Andre Laestadius; Mel Levy; Mathieu Lewin; Shubin Liu; Pierre François Loos; Neepa T. Maitra; Frank Neese; John P. Perdew; Katarzyna Pernal; Pascal Pernot; Piotr Piecuch; Elisa Rebolini; Lucia Reining; Pina Romaniello; Adrienn Ruzsinszky; Dennis R. Salahub; Matthias Scheffler; Peter Schwerdtfeger; Viktor N. Staroverov; Jianwei Sun; Erik Tellgren; David J. Tozer; Samuel B. Trickey; Carsten A. Ullrich; Alberto Vela; Giovanni Vignale; Tomasz A. Wesolowski; Xin Xu; Weitao Yang

doi:10.1039/d2cp02827a

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

Andrew M. Teale, Trygve Helgaker, Andreas Savin, Carlo Adamo, Bálint Aradi, Alexei V. Arbuznikov, Paul W. Ayers, Evert Jan Baerends, Vincenzo Barone, Patrizia Calaminici, Eric Cancès, Emily A. Carter, Pratim Kumar Chattaraj, Henry Chermette, Ilaria Ciofini, T. Daniel Crawford, Frank De Proft, John F. Dobson, Claudia Draxl, Thomas FrauenheimEmmanuel Fromager, Patricio Fuentealba, Laura Gagliardi, Giulia Galli, Jiali Gao, Paul Geerlings, Nikitas Gidopoulos, Peter M.W. Gill, Paola Gori-Giorgi, Andreas Görling, Tim Gould, Stefan Grimme, Oleg Gritsenko, Hans Jørgen Aagaard Jensen, Erin R. Johnson, Robert O. Jones, Martin Kaupp, Andreas M. Köster, Leeor Kronik, Anna I. Krylov, Simen Kvaal, Andre Laestadius, Mel Levy, Mathieu Lewin, Shubin Liu, Pierre François Loos, Neepa T. Maitra, Frank Neese, John P. Perdew, Katarzyna Pernal, Pascal Pernot, Piotr Piecuch, Elisa Rebolini, Lucia Reining, Pina Romaniello, Adrienn Ruzsinszky, Dennis R. Salahub, Matthias Scheffler, Peter Schwerdtfeger, Viktor N. Staroverov, Jianwei Sun, Erik Tellgren, David J. Tozer, Samuel B. Trickey, Carsten A. Ullrich, Alberto Vela, Giovanni Vignale, Tomasz A. Wesolowski, Xin Xu, Weitao Yang

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Abstract

In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method developers and practitioners. The format of the paper is that of a roundtable discussion, in which the participants express and exchange views on DFT in the form of 302 individual contributions, formulated as responses to a preset list of 26 questions. Supported by a bibliography of 777 entries, the paper represents a broad snapshot of DFT, anno 2022.

Original language	English (US)
Pages (from-to)	28700-28781
Number of pages	82
Journal	Physical Chemistry Chemical Physics
Volume	24
Issue number	47
DOIs	https://doi.org/10.1039/d2cp02827a
State	Published - Aug 10 2022

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1039/d2cp02827a

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Teale, A. M., Helgaker, T., Savin, A., Adamo, C., Aradi, B., Arbuznikov, A. V., Ayers, P. W., Baerends, E. J., Barone, V., Calaminici, P., Cancès, E., Carter, E. A., Chattaraj, P. K., Chermette, H., Ciofini, I., Crawford, T. D., De Proft, F., Dobson, J. F., Draxl, C., ... Yang, W. (2022). DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical Chemistry Chemical Physics, 24(47), 28700-28781. https://doi.org/10.1039/d2cp02827a

@article{52fb949b3cd64ce4bbb6658a3d1151f1,

title = "DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science",

abstract = "In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method developers and practitioners. The format of the paper is that of a roundtable discussion, in which the participants express and exchange views on DFT in the form of 302 individual contributions, formulated as responses to a preset list of 26 questions. Supported by a bibliography of 777 entries, the paper represents a broad snapshot of DFT, anno 2022.",

author = "Teale, {Andrew M.} and Trygve Helgaker and Andreas Savin and Carlo Adamo and B{\'a}lint Aradi and Arbuznikov, {Alexei V.} and Ayers, {Paul W.} and Baerends, {Evert Jan} and Vincenzo Barone and Patrizia Calaminici and Eric Canc{\`e}s and Carter, {Emily A.} and Chattaraj, {Pratim Kumar} and Henry Chermette and Ilaria Ciofini and Crawford, {T. Daniel} and {De Proft}, Frank and Dobson, {John F.} and Claudia Draxl and Thomas Frauenheim and Emmanuel Fromager and Patricio Fuentealba and Laura Gagliardi and Giulia Galli and Jiali Gao and Paul Geerlings and Nikitas Gidopoulos and Gill, {Peter M.W.} and Paola Gori-Giorgi and Andreas G{\"o}rling and Tim Gould and Stefan Grimme and Oleg Gritsenko and Jensen, {Hans J{\o}rgen Aagaard} and Johnson, {Erin R.} and Jones, {Robert O.} and Martin Kaupp and K{\"o}ster, {Andreas M.} and Leeor Kronik and Krylov, {Anna I.} and Simen Kvaal and Andre Laestadius and Mel Levy and Mathieu Lewin and Shubin Liu and Loos, {Pierre Fran{\c c}ois} and Maitra, {Neepa T.} and Frank Neese and Perdew, {John P.} and Katarzyna Pernal and Pascal Pernot and Piotr Piecuch and Elisa Rebolini and Lucia Reining and Pina Romaniello and Adrienn Ruzsinszky and Salahub, {Dennis R.} and Matthias Scheffler and Peter Schwerdtfeger and Staroverov, {Viktor N.} and Jianwei Sun and Erik Tellgren and Tozer, {David J.} and Trickey, {Samuel B.} and Ullrich, {Carsten A.} and Alberto Vela and Giovanni Vignale and Wesolowski, {Tomasz A.} and Xin Xu and Weitao Yang",

note = "Publisher Copyright: {\textcopyright} 2022 The Royal Society of Chemistry.",

year = "2022",

month = aug,

day = "10",

doi = "10.1039/d2cp02827a",

language = "English (US)",

volume = "24",

pages = "28700--28781",

journal = "Physical Chemistry Chemical Physics",

issn = "1463-9076",

publisher = "Royal Society of Chemistry",

number = "47",

}

Teale, AM, Helgaker, T, Savin, A, Adamo, C, Aradi, B, Arbuznikov, AV, Ayers, PW, Baerends, EJ, Barone, V, Calaminici, P, Cancès, E, Carter, EA, Chattaraj, PK, Chermette, H, Ciofini, I, Crawford, TD, De Proft, F, Dobson, JF, Draxl, C, Frauenheim, T, Fromager, E, Fuentealba, P, Gagliardi, L, Galli, G, Gao, J, Geerlings, P, Gidopoulos, N, Gill, PMW, Gori-Giorgi, P, Görling, A, Gould, T, Grimme, S, Gritsenko, O, Jensen, HJA, Johnson, ER, Jones, RO, Kaupp, M, Köster, AM, Kronik, L, Krylov, AI, Kvaal, S, Laestadius, A, Levy, M, Lewin, M, Liu, S, Loos, PF, Maitra, NT, Neese, F, Perdew, JP, Pernal, K, Pernot, P, Piecuch, P, Rebolini, E, Reining, L, Romaniello, P, Ruzsinszky, A, Salahub, DR, Scheffler, M, Schwerdtfeger, P, Staroverov, VN, Sun, J, Tellgren, E, Tozer, DJ, Trickey, SB, Ullrich, CA, Vela, A, Vignale, G, Wesolowski, TA, Xu, X & Yang, W 2022, 'DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science', Physical Chemistry Chemical Physics, vol. 24, no. 47, pp. 28700-28781. https://doi.org/10.1039/d2cp02827a

TY - JOUR

T1 - DFT exchange

T2 - sharing perspectives on the workhorse of quantum chemistry and materials science

AU - Teale, Andrew M.

AU - Helgaker, Trygve

AU - Savin, Andreas

AU - Adamo, Carlo

AU - Aradi, Bálint

AU - Arbuznikov, Alexei V.

AU - Ayers, Paul W.

AU - Baerends, Evert Jan

AU - Barone, Vincenzo

AU - Calaminici, Patrizia

AU - Cancès, Eric

AU - Carter, Emily A.

AU - Chattaraj, Pratim Kumar

AU - Chermette, Henry

AU - Ciofini, Ilaria

AU - Crawford, T. Daniel

AU - De Proft, Frank

AU - Dobson, John F.

AU - Draxl, Claudia

AU - Frauenheim, Thomas

AU - Fromager, Emmanuel

AU - Fuentealba, Patricio

AU - Gagliardi, Laura

AU - Galli, Giulia

AU - Gao, Jiali

AU - Geerlings, Paul

AU - Gidopoulos, Nikitas

AU - Gill, Peter M.W.

AU - Gori-Giorgi, Paola

AU - Görling, Andreas

AU - Gould, Tim

AU - Grimme, Stefan

AU - Gritsenko, Oleg

AU - Jensen, Hans Jørgen Aagaard

AU - Johnson, Erin R.

AU - Jones, Robert O.

AU - Kaupp, Martin

AU - Köster, Andreas M.

AU - Kronik, Leeor

AU - Krylov, Anna I.

AU - Kvaal, Simen

AU - Laestadius, Andre

AU - Levy, Mel

AU - Lewin, Mathieu

AU - Liu, Shubin

AU - Loos, Pierre François

AU - Maitra, Neepa T.

AU - Neese, Frank

AU - Perdew, John P.

AU - Pernal, Katarzyna

AU - Pernot, Pascal

AU - Piecuch, Piotr

AU - Rebolini, Elisa

AU - Reining, Lucia

AU - Romaniello, Pina

AU - Ruzsinszky, Adrienn

AU - Salahub, Dennis R.

AU - Scheffler, Matthias

AU - Schwerdtfeger, Peter

AU - Staroverov, Viktor N.

AU - Sun, Jianwei

AU - Tellgren, Erik

AU - Tozer, David J.

AU - Trickey, Samuel B.

AU - Ullrich, Carsten A.

AU - Vela, Alberto

AU - Vignale, Giovanni

AU - Wesolowski, Tomasz A.

AU - Xu, Xin

AU - Yang, Weitao

PY - 2022/8/10

Y1 - 2022/8/10

N2 - In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method developers and practitioners. The format of the paper is that of a roundtable discussion, in which the participants express and exchange views on DFT in the form of 302 individual contributions, formulated as responses to a preset list of 26 questions. Supported by a bibliography of 777 entries, the paper represents a broad snapshot of DFT, anno 2022.

AB - In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method developers and practitioners. The format of the paper is that of a roundtable discussion, in which the participants express and exchange views on DFT in the form of 302 individual contributions, formulated as responses to a preset list of 26 questions. Supported by a bibliography of 777 entries, the paper represents a broad snapshot of DFT, anno 2022.

UR - http://www.scopus.com/inward/record.url?scp=85141988381&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85141988381&partnerID=8YFLogxK

U2 - 10.1039/d2cp02827a

DO - 10.1039/d2cp02827a

M3 - Article

C2 - 36269074

AN - SCOPUS:85141988381

SN - 1463-9076

VL - 24

SP - 28700

EP - 28781

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

IS - 47

ER -

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

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