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; De Proft, Frank; 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,...

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.

Citation

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., Frauenheim, T., …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

• Journal Article Type: Article
• Acceptance Date: Aug 9, 2022
• Online Publication Date: Aug 10, 2022
• Publication Date: Dec 21, 2022
• Deposit Date: Nov 8, 2022
• Publicly Available Date: Nov 10, 2022
• Journal: Physical Chemistry Chemical Physics
• Print ISSN: 1463-9076
• Electronic ISSN: 1463-9084
• Publisher: Royal Society of Chemistry
• Peer Reviewed: Peer Reviewed
• Volume: 24
• Issue: 47
• Pages: 28700-28781
• DOI: https://doi.org/10.1039/d2cp02827a
• Keywords: Physical and Theoretical Chemistry; General Physics and Astronomy
• Public URL: https://nottingham-repository.worktribe.com/output/12624377
• Publisher URL: https://pubs.rsc.org/en/content/articlelanding/2022/CP/D2CP02827A