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

Research output: Contribution to journal › Article › peer-review

118 Scopus citations

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

Bibliographical note

Funding Information:
The authors are indebted to Steven Berry, Durham University, for preparation of the cover art graphics associated with this paper. AK acknowledges support from the U.S. National Science Foundation (NSF) through Grant No. CHE-2154482. AL acknowledges support from the Norwegian Research Council through Grant No. 287906 (CCerror) and 262695 (CoE Hylleraas Center for Quantum Molecular Sciences). AMK acknowledges support from the Mexican Consejo Nacional de Ciencia y Tecnología through Grant No. A1-S-11929. AMT acknowledges financial support from the European Research Council under H2020/ERC Consolidator Grant topDFT (Grant No. 772259). CAU is supported by DOE grant No. DE-SC0019109 and NSF grants No. DMR-1810922 and DMR-2149082. CD acknowledges funding by the German Research Foundation (DFG) through projects 460197019, 424709454, and 182087777 as well as by the European Union's Horizon 2020 research and innovation program under the grant agreement No. 951786 (NOMAD CoE). EAC acknowledges financial support from the Advanced Scientific Computing Research Program funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under Award No. DE-AC02-05CH11231. EC acknowledges support from the European Research Council (ERC) under H2020/ERC Grant EMC2 810367. EF thanks LabEx CSC (grant number: ANR-10-LABX-0026-CSC) and ANR (CoLab project, grant number: ANR-19-CE07-0024-02) for funding. ERJ thanks the Natural Sciences and Engineering Research Council of Canada (NSERC) for financial support. FDP and PG want to acknowledge the Vrije Universiteit Brussel for the support through a Strategic Research Program (SRP). GG acknowledges DOE/BES support through the Computational Materials Science Center MICCoM. HCh thanks gratefully C. Morell for his continuous support and for thorough discussions. JG acknowledges support from the U.S. National Institutes of Health under grant no. GM046736. JPP acknowledges support from the U.S. National Science Foundation under grant no. DMR-1939528 and from the U.S. Department of Energy under grant no. DE-SC0018331. LK is supported by the Helen and Martin Kimmel Award for Innovative Investigation and the Aryeh and Mintzi Katzman Professorial Chair. ML acknowledges support from the European Research Council (ERC) under H2020/ERC Grant MDFT 725528. MLe acknowledges support from the Julian Schwinger Foundation. MS acknowledges funding from the European Unions Horizon 2020 Research and Innovation Programme (No. 951786, the NOMAD Center of Excellence) and from the ERC Advanced Grant TEC1P (No. 740233). NG acknowledges financial support from The Leverhulme Trust, through a Research Project (Grant No. RPG-2016-005). PFL thanks the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (Grant agreement No. 863481) for financial support. PKC acknowledges DST, New Delhi, India for the J. C. Bose National Fellowship, grant number SR/S2/JCB-09/2009. PPi acknowledges support from the Chemical Sciences, Geosciences and Biosciences Division, Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy under award no. DE-FG02-01ER15228. SBT is supported by U.S. DOE grant DE-SC0002139 and NSF grant DMR-1912618. TDC was supported by the Molecular Sciences Software Institute under U.S. National Science Foundation grants ACI-1547580 and CHE-2136142. TG acknowledges support from the Australian Research Council (grant no. DP200100033). TH acknowledges support from the Research Council of Norway for the CoE Hylleraas Centre for Molecular Sciences (Grant No. 262695). XX acknowledges support from the National Natural Science Foundation of China (Grant No. 21688102).

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© 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

@article{384aa1c2ae584610a94270d8d258f431,

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 = "Funding Information: The authors are indebted to Steven Berry, Durham University, for preparation of the cover art graphics associated with this paper. AK acknowledges support from the U.S. National Science Foundation (NSF) through Grant No. CHE-2154482. AL acknowledges support from the Norwegian Research Council through Grant No. 287906 (CCerror) and 262695 (CoE Hylleraas Center for Quantum Molecular Sciences). AMK acknowledges support from the Mexican Consejo Nacional de Ciencia y Tecnolog{\'i}a through Grant No. A1-S-11929. AMT acknowledges financial support from the European Research Council under H2020/ERC Consolidator Grant topDFT (Grant No. 772259). CAU is supported by DOE grant No. DE-SC0019109 and NSF grants No. DMR-1810922 and DMR-2149082. CD acknowledges funding by the German Research Foundation (DFG) through projects 460197019, 424709454, and 182087777 as well as by the European Union's Horizon 2020 research and innovation program under the grant agreement No. 951786 (NOMAD CoE). EAC acknowledges financial support from the Advanced Scientific Computing Research Program funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under Award No. DE-AC02-05CH11231. EC acknowledges support from the European Research Council (ERC) under H2020/ERC Grant EMC2 810367. EF thanks LabEx CSC (grant number: ANR-10-LABX-0026-CSC) and ANR (CoLab project, grant number: ANR-19-CE07-0024-02) for funding. ERJ thanks the Natural Sciences and Engineering Research Council of Canada (NSERC) for financial support. FDP and PG want to acknowledge the Vrije Universiteit Brussel for the support through a Strategic Research Program (SRP). GG acknowledges DOE/BES support through the Computational Materials Science Center MICCoM. HCh thanks gratefully C. Morell for his continuous support and for thorough discussions. JG acknowledges support from the U.S. National Institutes of Health under grant no. GM046736. JPP acknowledges support from the U.S. National Science Foundation under grant no. DMR-1939528 and from the U.S. Department of Energy under grant no. DE-SC0018331. LK is supported by the Helen and Martin Kimmel Award for Innovative Investigation and the Aryeh and Mintzi Katzman Professorial Chair. ML acknowledges support from the European Research Council (ERC) under H2020/ERC Grant MDFT 725528. MLe acknowledges support from the Julian Schwinger Foundation. MS acknowledges funding from the European Unions Horizon 2020 Research and Innovation Programme (No. 951786, the NOMAD Center of Excellence) and from the ERC Advanced Grant TEC1P (No. 740233). NG acknowledges financial support from The Leverhulme Trust, through a Research Project (Grant No. RPG-2016-005). PFL thanks the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (Grant agreement No. 863481) for financial support. PKC acknowledges DST, New Delhi, India for the J. C. Bose National Fellowship, grant number SR/S2/JCB-09/2009. PPi acknowledges support from the Chemical Sciences, Geosciences and Biosciences Division, Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy under award no. DE-FG02-01ER15228. SBT is supported by U.S. DOE grant DE-SC0002139 and NSF grant DMR-1912618. TDC was supported by the Molecular Sciences Software Institute under U.S. National Science Foundation grants ACI-1547580 and CHE-2136142. TG acknowledges support from the Australian Research Council (grant no. DP200100033). TH acknowledges support from the Research Council of Norway for the CoE Hylleraas Centre for Molecular Sciences (Grant No. 262695). XX acknowledges support from the National Natural Science Foundation of China (Grant No. 21688102). 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",

}

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

N1 - Funding Information: The authors are indebted to Steven Berry, Durham University, for preparation of the cover art graphics associated with this paper. AK acknowledges support from the U.S. National Science Foundation (NSF) through Grant No. CHE-2154482. AL acknowledges support from the Norwegian Research Council through Grant No. 287906 (CCerror) and 262695 (CoE Hylleraas Center for Quantum Molecular Sciences). AMK acknowledges support from the Mexican Consejo Nacional de Ciencia y Tecnología through Grant No. A1-S-11929. AMT acknowledges financial support from the European Research Council under H2020/ERC Consolidator Grant topDFT (Grant No. 772259). CAU is supported by DOE grant No. DE-SC0019109 and NSF grants No. DMR-1810922 and DMR-2149082. CD acknowledges funding by the German Research Foundation (DFG) through projects 460197019, 424709454, and 182087777 as well as by the European Union's Horizon 2020 research and innovation program under the grant agreement No. 951786 (NOMAD CoE). EAC acknowledges financial support from the Advanced Scientific Computing Research Program funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under Award No. DE-AC02-05CH11231. EC acknowledges support from the European Research Council (ERC) under H2020/ERC Grant EMC2 810367. EF thanks LabEx CSC (grant number: ANR-10-LABX-0026-CSC) and ANR (CoLab project, grant number: ANR-19-CE07-0024-02) for funding. ERJ thanks the Natural Sciences and Engineering Research Council of Canada (NSERC) for financial support. FDP and PG want to acknowledge the Vrije Universiteit Brussel for the support through a Strategic Research Program (SRP). GG acknowledges DOE/BES support through the Computational Materials Science Center MICCoM. HCh thanks gratefully C. Morell for his continuous support and for thorough discussions. JG acknowledges support from the U.S. National Institutes of Health under grant no. GM046736. JPP acknowledges support from the U.S. National Science Foundation under grant no. DMR-1939528 and from the U.S. Department of Energy under grant no. DE-SC0018331. LK is supported by the Helen and Martin Kimmel Award for Innovative Investigation and the Aryeh and Mintzi Katzman Professorial Chair. ML acknowledges support from the European Research Council (ERC) under H2020/ERC Grant MDFT 725528. MLe acknowledges support from the Julian Schwinger Foundation. MS acknowledges funding from the European Unions Horizon 2020 Research and Innovation Programme (No. 951786, the NOMAD Center of Excellence) and from the ERC Advanced Grant TEC1P (No. 740233). NG acknowledges financial support from The Leverhulme Trust, through a Research Project (Grant No. RPG-2016-005). PFL thanks the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (Grant agreement No. 863481) for financial support. PKC acknowledges DST, New Delhi, India for the J. C. Bose National Fellowship, grant number SR/S2/JCB-09/2009. PPi acknowledges support from the Chemical Sciences, Geosciences and Biosciences Division, Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy under award no. DE-FG02-01ER15228. SBT is supported by U.S. DOE grant DE-SC0002139 and NSF grant DMR-1912618. TDC was supported by the Molecular Sciences Software Institute under U.S. National Science Foundation grants ACI-1547580 and CHE-2136142. TG acknowledges support from the Australian Research Council (grant no. DP200100033). TH acknowledges support from the Research Council of Norway for the CoE Hylleraas Centre for Molecular Sciences (Grant No. 262695). XX acknowledges support from the National Natural Science Foundation of China (Grant No. 21688102). Publisher Copyright: © 2022 The Royal Society of Chemistry.

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.

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DO - 10.1039/d2cp02827a

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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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