Exchange-correlation energy and potential as approximate functionals of occupied and virtual Kohn-Sham orbitals: Application to dissociating H-2

M. Gruning, O.V. Gritsenko, E.J. Baerends

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Abstract

The functional dependence on virtual Kohn-Sham orbitals was incorporated into the self-consistent KS method. To accomplish this, several methodological questions have to be addressed and solved. Thus, the present method requires an algorithm for the involvement of the virtual KS orbitals in the xc functional. This was realized by using the analogy with the development of one-electron density matrix dependent xc part of the two-electron density matrix, which leads to a √n
Original languageEnglish
Pages (from-to)7183-7192
JournalJournal of Chemical Physics
Volume118
Issue number16
DOIs
Publication statusPublished - 2003

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