The adiabatic approximation in time-dependent density matrix functional theory: Response properties from phase-including natural orbitals

K.J.H. Giesbertz, O.V. Gritsenko, E.J. Baerends

Research output: Contribution to JournalArticleAcademicpeer-review

Abstract

The adiabatic approximation is problematic in time-dependent density matrix functional theory. With pure density matrix functionals (invariant under phase change of the natural orbitals) it leads to lack of response in the occupation numbers, hence wrong frequency dependent responses, in particular α (ω→0) ≠ α
Original languageEnglish
Article number174119
Number of pages13
JournalJournal of Chemical Physics
Volume133
Issue number17
DOIs
Publication statusPublished - 2010

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