DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science Academic Article uri icon

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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.

authors

  • Teale, Andrew M
  • Helgaker, Trygve
  • Savin, Andreas
  • Adamo, Carlo
  • Aradi, Bálint
  • Arbuznikov, Alexei V
  • Ayers, Paul
  • Baerends, Evert Jan
  • Barone, Vincenzo
  • Calaminici, Patrizia
  • Cancès, 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, Jiali
  • Geerlings, Paul
  • Gidopoulos, Nikitas
  • Gill, Peter MW
  • 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-François
  • 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
  • Tozer, David J
  • Trickey, Samuel B
  • Ullrich, Carsten A
  • Vela, Alberto
  • Vignale, Giovanni
  • Wesolowski, Tomasz A
  • Xu, Xin
  • Yang, Weitao

publication date

  • December 7, 2022