Browsing Kjemisk institutt by Author "Geerlings, Paul"

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  • DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science 
    Teale, 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 (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2022)
    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 ...
  • Extending conceptual DFT to include external variables: the influence of magnetic fields 
    Francotte, Robin; Irons, Tom J. P.; Teale, Andrew Michael; de Proft, Frank; Geerlings, Paul (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2022)
    An extension of conceptual DFT to include the influence of an external magnetic field is proposed in the context of a program set up to cope with the ever increasing variability of reaction conditions and concomitant ...
  • Molecular charge distributions in strong magnetic fields: a conceptual and current DFT study 
    Teale, Andrew Michael; Irons, Tom JP; Huynh, Bang C.; de Proft, Frank; Geerlings, Paul (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2022)
    is studied in the context of recent extensions of conceptual density functional theory to include additional variables such as external magnetic fields. From conceptual DFT studies on atoms in strong magnetic fields, changes ...