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.
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science.
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作者: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 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
| 期刊: | Physical Chemistry Chemical Physics | 影响因子: | 2.900 |
| 时间: | 2022 | 起止号: | 2022 Dec 7; 24(47):28700-28781 |
| doi: | 10.1039/d2cp02827a | ||
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