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DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science

Teale, Andrew; Helgaker, Trygve; Savin, Andreas; Adano, Carlo; Lewin, Mathieu (2022), DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science, Physical Chemistry Chemical Physics, 47. 10.1039/D2CP02827A

Type
Article accepté pour publication ou publié
External document link
https://hal.archives-ouvertes.fr/hal-03770771
Date
2022
Journal name
Physical Chemistry Chemical Physics
Number
47
Publisher
Royal Society of Chemistry
Publication identifier
Metadata
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Author(s)
Teale, Andrew

Helgaker, Trygve
Hylleraas Centre for Quantum Molecular Sciences [Hylleraas]
Savin, Andreas
Laboratoire de chimie théorique [LCT]
Adano, Carlo
Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL [ENSCP]
Lewin, Mathieu cc
CEntre de REcherches en MAthématiques de la DEcision [CEREMADE]
Abstract (FR)
Liste complète des auteurs : Andrew Michael Teale, Trygve Helgaker, Andreas Savin, Carlo Adano, Bálint Aradi, Alexei Arbuznikov, Paul Ayers Evert, Jan Baerends, Vincenzo Barone, Patrizia Calaminici, Eric Cancès, Emily Ann Carter, Pratim Chattaraj, Henry Chermette, Ilaria Ciofini, T. Daniel Crawford, Frank de Proft, John Dobson, Claudia Draxl, Thomas Frauenheim, Emmanuel Fromager, Patricio Fuentealba, Laura Gagliardi, Giulia Galli, Jiali Gao, Paul Geerlings, Nikitas Gidopoulos, Peter Gill, Paola Gori-Giorgi, Andreas Görling, Tim Gould, Stefan Grimme, Oleg Gritsenko, Hans Jørgen Aagaard Jensen, Erin Johnson, Robert Jones, Martin Kaupp, Andreas Koster, Leeor Kronik, Anna Krylov, Simen Kvaal, Andre Laestadius, Melvyn Levy, Mathieu Lewin,Sb Liu, Pierre-Francois Loos, Neepa Maitra, Frank Neese, John Perdew, Katarzyna Pernal, Pascal Pernot, P. Piecuch, Elisa Rebolini, Lucia Reining, Pina Romaniello, Adrienn Ruzsinszky, Dennis Salahub, Matthias Scheffle, Peter Schwerdtfeger, Viktor Staroverov, Jianwei Sun, Erik Tellgren, David Tozer, Samuel Trickey, Carsten Ullrich, Alberto Vela, Giovanni Vignale, Tomasz Adam Wesolowski, Xin Xu, Weitao Yang 
Abstract (EN)
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.