Browsing Kjemisk institutt by Author "Gao, Bin"

Now showing items 1-1 of 1

  • Analytic cubic and quartic force fields using density-functional theory 
    Ringholm, Magnus; Jonsson, Dan Johan; Bast, Radovan; Gao, Bin; Thorvaldsen, Andreas johan; Ekstrøm, Ulf; Helgaker, Trygve; Ruud, Kenneth (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2014)
    We present the first analytic implementation of cubic and quartic force constants at the level of Kohn–Sham density-functional theory. The implementation is based on an open-ended formalism for the evaluation of energy ...