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

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

Publikováno v: Physical Chemistry Chemical Physics
Physical chemistry, chemical physics 24(47), 28700-28781 (2022). doi:10.1039/D2CP02827A
Physical chemistry chemical physics, 2022, Vol.24(47), pp.28700-28781 [Peer Reviewed Journal]
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, 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, 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, ' DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science ', Physical Chemistry Chemical Physics, vol. 24, no. 47, pp. 28700-28781 . https://doi.org/10.1039/d2cp02827a
Physical Chemistry Chemical Physics, 2022, ⟨10.1039/D2CP02827A⟩

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

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::296d84e7ec2aabfb5c8e2a85f197cdb2
https://hdl.handle.net/21.11116/0000-000C-06E3-D21.11116/0000-000C-06E5-B