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

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Publisher Copyright:
© 2022 The Royal Society of Chemistry.

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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

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

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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.",

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doi = "10.1039/d2cp02827a",

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AU - Aradi, Bálint

AU - Arbuznikov, Alexei V.

AU - Ayers, Paul W.

AU - Baerends, Evert Jan

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AU - Carter, Emily A.

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AU - Crawford, T. Daniel

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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.

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AU - Görling, Andreas

AU - Gould, Tim

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AU - Yang, Weitao

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

Abstract

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