Journal Article

FZJ-2022-03791

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

Teale, A. M. (Corresponding author) ; Helgaker, T. (Corresponding author) ; Savin, A. (Corresponding author) ; 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. ; Fromager, E. ; Fuentealba, P. ; Gagliardi, L. ; Galli, G. ; Gao, J. ; Geerlings, P. ; Gidopoulos, N. ; Gill, P. M. W. ; Gori-Giorgi, P. ; Görling, A. ; Gould, T. ; Grimme, S. ; Gritsenko, O. ; Jensen, H. J. A. ; Johnson, E. R. ; Jones, R. O.FZJ* ; Kaupp, M. ; Köster, A. M. ; Kronik, L. ; Krylov, A. I. ; Kvaal, S. ; Laestadius, A. ; Levy, M. ; Lewin, M. ; Liu, S. ; Loos, P.-F. ; Maitra, N. T. ; Neese, F. ; Perdew, J. P. ; Pernal, K. ; Pernot, P. ; Piecuch, P. ; Rebolini, E. ; Reining, L. ; Romaniello, P. ; Ruzsinszky, A. ; Salahub, D. R. ; Scheffler, M. ; Schwerdtfeger, P. ; Staroverov, V. N. ; Sun, J. ; Tellgren, E. ; Tozer, D. J. ; Trickey, S. B. ; Ullrich, C. A. ; Vela, A. ; Vignale, G. ; Wesolowski, T. A. ; Xu, X. ; Yang, W.

2022
RSC Publ. Cambridge

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Please use a persistent id in citations: http://hdl.handle.net/2128/33109  doi:10.1039/D2CP02827A

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 300 individual contributions, formulated as responses to a preset list of 26 questions. Supported by a bibliography of 776 entries, the paper represents a broad snapshot of DFT, anno 2022.

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (IAS-1)
2. Quanten-Theorie der Materialien (PGI-1)
3. JARA-FIT (JARA-FIT)
4. JARA - HPC (JARA-HPC)

Research Program(s):

1. 5211 - Topological Matter (POF4-521) (POF4-521)

Appears in the scientific report 2022

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Database coverage:
; ; ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; Essential Science Indicators ; IF < 5 ; JCR ; National-Konsortium ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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