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

dc.date.accessioned2023-03-09T16:30:12Z
dc.date.available2023-03-09T16:30:12Z
dc.date.created2022-11-23T17:36:42Z
dc.date.issued2022
dc.identifier.citationTeale, Andrew Michael Helgaker, Trygve Savin, Andreas Adamo, Carlo Aradi, Balint Arbuznikov, Alexei V. Ayers, Paul W. Baerends, Evert Jan Barone, Vincenzo Calaminici, Patrizia Cances, 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, Jaili Geerlings, Paul Gidopoulos, Nikitas I. 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-Francois 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 Ingemar Tozer, David J. Trickey, Samuel B. Ullrich, Carsten A. Vela, Alberto Vignale, Giovanni Wesolowski, Tomasz A. Xu, Xin Yang, Weitao . DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical Chemistry, Chemical Physics - PCCP. 2022
dc.identifier.urihttp://hdl.handle.net/10852/101103
dc.description.abstractIn 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.
dc.languageEN
dc.rightsAttribution 3.0 Unported
dc.rights.urihttps://creativecommons.org/licenses/by/3.0/
dc.titleDFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
dc.title.alternativeENEngelskEnglishDFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
dc.typeJournal article
dc.creator.authorTeale, Andrew Michael
dc.creator.authorHelgaker, Trygve
dc.creator.authorSavin, Andreas
dc.creator.authorAdamo, Carlo
dc.creator.authorAradi, Balint
dc.creator.authorArbuznikov, Alexei V.
dc.creator.authorAyers, Paul W.
dc.creator.authorBaerends, Evert Jan
dc.creator.authorBarone, Vincenzo
dc.creator.authorCalaminici, Patrizia
dc.creator.authorCances, Eric
dc.creator.authorCarter, Emily A.
dc.creator.authorChattaraj, Pratim Kumar
dc.creator.authorChermette, Henry
dc.creator.authorCiofini, Ilaria
dc.creator.authorCrawford, T. Daniel
dc.creator.authorde Proft, Frank
dc.creator.authorDobson, John F.
dc.creator.authorDraxl, Claudia
dc.creator.authorFrauenheim, Thomas
dc.creator.authorFromager, Emmanuel
dc.creator.authorFuentealba, Patricio
dc.creator.authorGagliardi, Laura
dc.creator.authorGalli, Giulia
dc.creator.authorGao, Jaili
dc.creator.authorGeerlings, Paul
dc.creator.authorGidopoulos, Nikitas I.
dc.creator.authorGill, Peter M. W.
dc.creator.authorGori-Giorgi, Paola
dc.creator.authorGörling, Andreas
dc.creator.authorGould, Tim
dc.creator.authorGrimme, Stefan
dc.creator.authorGritsenko, Oleg
dc.creator.authorJensen, Hans Jørgen Aagaard
dc.creator.authorJohnson, Erin R.
dc.creator.authorJones, Robert O.
dc.creator.authorKaupp, Martin
dc.creator.authorKöster, Andreas M.
dc.creator.authorKronik, Leeor
dc.creator.authorKrylov, Anna I.
dc.creator.authorKvaal, Simen
dc.creator.authorLaestadius, Andre
dc.creator.authorLevy, Mel
dc.creator.authorLewin, Mathieu
dc.creator.authorLiu, Shubin
dc.creator.authorLoos, Pierre-Francois
dc.creator.authorMaitra, Neepa T.
dc.creator.authorNeese, Frank
dc.creator.authorPerdew, John P.
dc.creator.authorPernal, Katarzyna
dc.creator.authorPernot, Pascal
dc.creator.authorPiecuch, Piotr
dc.creator.authorRebolini, Elisa
dc.creator.authorReining, Lucia
dc.creator.authorRomaniello, Pina
dc.creator.authorRuzsinszky, Adrienn
dc.creator.authorSalahub, Dennis R.
dc.creator.authorScheffler, Matthias
dc.creator.authorSchwerdtfeger, Peter
dc.creator.authorStaroverov, Viktor N.
dc.creator.authorSun, Jianwei
dc.creator.authorTellgren, Erik Ingemar
dc.creator.authorTozer, David J.
dc.creator.authorTrickey, Samuel B.
dc.creator.authorUllrich, Carsten A.
dc.creator.authorVela, Alberto
dc.creator.authorVignale, Giovanni
dc.creator.authorWesolowski, Tomasz A.
dc.creator.authorXu, Xin
dc.creator.authorYang, Weitao
cristin.unitcode185,15,12,70
cristin.unitnameHylleraas-senteret
cristin.ispublishedtrue
cristin.fulltextoriginal
cristin.qualitycode2
dc.identifier.cristin2079510
dc.identifier.bibliographiccitationinfo:ofi/fmt:kev:mtx:ctx&ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Physical Chemistry, Chemical Physics - PCCP&rft.volume=&rft.spage=&rft.date=2022
dc.identifier.jtitlePhysical Chemistry, Chemical Physics - PCCP
dc.identifier.volume24
dc.identifier.issue47
dc.identifier.startpage28700
dc.identifier.endpage28781
dc.identifier.doihttps://doi.org/10.1039/d2cp02827a
dc.type.documentTidsskriftartikkel
dc.type.peerreviewedPeer reviewed
dc.source.issn1463-9076
dc.type.versionPublishedVersion
dc.relation.projectNFR/262695


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