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

ContributorsTeale, Andrew M.orcid; Helgaker, Trygveorcid; Savin, Andreasorcid; Adamo, Carloorcid; Aradi, Bálintorcid; Arbuznikov, Alexei V.orcid; Ayers, Paul W.orcid; Baerends, Evert Janorcid; Barone, Vincenzoorcid; Calaminici, Patriziaorcid; Cancès, Ericorcid; Carter, Emily A.orcid; Chattaraj, Pratim Kumarorcid; Chermette, Henryorcid; Ciofini, Ilariaorcid; Crawford, T. Danielorcid; De Proft, Frankorcid; Dobson, John F.orcid; Draxl, Claudiaorcid; Frauenheim, Thomas; Fromager, Emmanuelorcid; Fuentealba, Patricioorcid; Gagliardi, Lauraorcid; Galli Gygi, Giuliaorcid; Gao, Jialiorcid; Geerlings, Paulorcid; Gidopoulos, Nikitasorcid; Gill, Peter M. W.orcid; Gori-Giorgi, Paolaorcid; Görling, Andreasorcid; Gould, Timorcid; Grimme, Stefanorcid; Gritsenko, Olegorcid; Jensen, Hans Jørgen Aagaardorcid; Johnson, Erin R.orcid; Jones, Robert O.orcid; Kaupp, Martinorcid; Köster, Andreas M.orcid; Kronik, Leeororcid; Krylov, Anna I.orcid; Kvaal, Simenorcid; Laestadius, Andreorcid; Levy, Melorcid; Lewin, Mathieuorcid; Liu, Shubinorcid; Loos, Pierre-Françoisorcid; Maitra, Neepa T.orcid; Neese, Frankorcid; Perdew, John P.orcid; Pernal, Katarzynaorcid; Pernot, Pascalorcid; Piecuch, Piotrorcid; Rebolini, Elisaorcid; Reining, Luciaorcid; Romaniello, Pinaorcid; Ruzsinszky, Adriennorcid; Salahub, Dennis R.orcid; Scheffler, Matthiasorcid; Schwerdtfeger, Peterorcid; Staroverov, Viktor N.orcid; Sun, Jianweiorcid; Tellgren, Erikorcid; Tozer, David J.orcid; Trickey, Samuel B.orcid; Ullrich, Carsten A.orcid; Vela, Albertoorcid; Vignale, Giovanniorcid; Wesolowski, Tomasz Adamorcid; Xu, Xinorcid; Yang, Weitaoorcid
Published inPCCP. Physical chemistry chemical physics, vol. 24, no. 47, p. 28700-28781
Publication date2022
First online date2022
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.

Affiliation entities
Funding
  • European Commission - Novel Materials Discovery [951786]
  • Australian Research Council (ARC) - Discovery Projects - Grant ID: DP200100033 [DP200100033]
  • European Commission - Big-Data Analytics for the Thermal and Electrical Conductivity of Materials from First Principles [740233]
  • European Commission - Mathematics of Density Functional Theory [725528]
  • European Commission - PT-symmetric electronic structure theory [863481]
  • European Commission - A topological approach to electron correlation in density-functional theories [772259]
  • U.S. Department of Energy - [DE-SC0019109]
  • National Institutes of Health - [GM046736]
  • Leverhulme Trust - [RPG-2016-005]
  • National Natural Science Foundation of China - [21688102]
  • Norges ForskningsrÃ¥d - [262695]
  • LabEx Chimie des Systèmes Complexes - [ANR-10-LABX-0026-CSC]
  • Natural Sciences and Engineering Research Council of Canada -
  • Agence Nationale de la Recherche - [ANR-19-CE07-0024-02]
  • NIGMS NIH HHS - [R01 GM061870]
  • Deutsche Forschungsgemeinschaft - [182087777]
  • National Science Foundation - [ACI-1547580]
  • Vrije Universiteit Brussel -
  • European Research Council - [EMC2 810367]
  • Department of Science and Technology, Ministry of Science and Technology - [SR/S2/JCB-09/2009]
  • Julian Schwinger Foundation for Physics Research -
Citation (ISO format)
TEALE, Andrew M. et al. DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. In: PCCP. Physical chemistry chemical physics, 2022, vol. 24, n° 47, p. 28700–28781. doi: 10.1039/D2CP02827A
Main files (1)
Article (Published version)
accessLevelPublic CC BY-3.0
Identifiers
Additional URL for this publicationhttps://xlink.rsc.org/?DOI=D2CP02827A
Journal ISSN1463-9076
34views
146downloads

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