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

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

doi:/10.1039/D2CP02827A

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

Teale, A. M., Helgaker, T., Savin, A., Adamo, C., Aradi, B., Arbuznikov, A. V., et al. (2022). DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical Chemistry Chemical Physics, 24(47), 28700-28781. doi:/10.1039/D2CP02827A.

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Item Permalink: https://hdl.handle.net/21.11116/0000-000C-06E3-D Version Permalink: https://hdl.handle.net/21.11116/0000-000C-095E-2

Genre: Journal Article

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Creators:
Teale, Andrew M., Author
Helgaker, Trygve, Author
Savin, Andreas, Author
Adamo, Carlo, Author
Aradi, Bálint, Author
Arbuznikov, Alexei V., Author
Ayers, Paul W., Author
Baerends, Evert Jan, Author
Barone, Vincenzo, Author
Calaminici, Patrizia, Author
Cancès, Eric, Author
Carter, Emily A., Author
Chattaraj, Pratim Kumar, Author
Chermette, Henry, Author
Ciofini, Ilaria, Author
Crawford, T. Daniel, Author
Proft, Frank De, Author
Dobson, John F., Author
Draxl, Claudia¹, Author
Frauenheim, Thomas, Author
Fromager, Emmanuel, AuthorFuentealba, Patricio, AuthorGagliardi, Laura, AuthorGalli, Giulia, AuthorGao, Jiali, AuthorGeerlings, Paul, AuthorGidopoulos, Nikitas, AuthorGill, Peter M. W., AuthorGori-Giorgi, Paola, AuthorGörling, Andreas, AuthorGould, Tim, AuthorGrimme, Stefan, AuthorGritsenko, Oleg, AuthorJensen, Hans Jørgen Aagaard, AuthorJohnson, Erin R., AuthorJones, Robert O., AuthorKaupp, Martin, AuthorKöster, Andreas M., AuthorKronik, Leeor, AuthorKrylov, Anna I., AuthorKvaal, Simen, AuthorLaestadius, Andre, AuthorLevy, Mel, AuthorLewin, Mathieu, AuthorLiu, Shubin, AuthorLoos, Pierre-François, AuthorMaitra, Neepa T., AuthorNeese, Frank, AuthorPerdew, John P., AuthorPernal, Katarzyna, AuthorPernot, Pascal, AuthorPiecuch, Piotr, AuthorRebolini, Elisa, AuthorReining, Lucia, AuthorRomaniello, Pina, AuthorRuzsinszky, Adrienn, AuthorSalahub, Dennis R., AuthorScheffler, Matthias, AuthorSchwerdtfeger, Peter, AuthorStaroverov, Viktor N., AuthorSun, Jianwei, AuthorTellgren, Erik, AuthorTozer, David J., AuthorTrickey, Samuel B., AuthorUllrich, Carsten A., AuthorVela, Alberto, AuthorVignale, Giovanni, AuthorWesolowski, Tomasz A., AuthorXu, Xin, AuthorYang, Weitao, Author more..

Affiliations:
1NOMAD, Fritz Haber Institute, Max Planck Society, ou_3253022

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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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Language(s): eng - English

Dates: Submitted: 2022-06-22Accepted: 2022-08-09Published Online: 2022-08-10Date issued: 2022-12-21

Publication Status: Issued

Pages: 82

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Table of Contents: -

Rev. Type: Peer

Identifiers: DOI: /10.1039/D2CP02827A

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Project name : NOMAD CoE - Novel materials for urgent energy, environmental and societal challenges

Grant ID : 951786

Funding program : Horizon 2020 (H2020)

Funding organization : European Commission (EC)

Project name : TEC 1p - Big-Data Analytics for the Thermal and Electrical Conductivity of Materials from First Principles

Grant ID : 740233

Funding program : H2020

Funding organization : -

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Title: Physical Chemistry Chemical Physics

Abbreviation : Phys. Chem. Chem. Phys.

Source Genre: Journal

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Publ. Info: Cambridge, England : Royal Society of Chemistry

Pages: 82 Volume / Issue: 24 (47) Sequence Number: - Start / End Page: 28700 - 28781 Identifier: ISSN: 1463-9076
CoNE: https://pure.mpg.de/cone/journals/resource/954925272413_1