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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 ...
 
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Date Issued2014 (1)Document Type
Tidsskriftartikkel (1)
AuthorBast, Radovan (1)Ekstrøm, Ulf (1)
Gao, Bin (1)
Helgaker, Trygve (1)Jonsson, Dan Johan (1)... View MorePeer ReviewedPeer reviewed (1)
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