Density- and density-matrix-based coupled Kohn-Sham methods for dynamic polarizabilities and excitation energies of molecules

Andreas Görling, Habbo H. Heinze, Sergey Ph Ruzankin, Markus Staufer, Notker Rösch

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118 Scopus citations

Abstract

Basis set methods for calculating dynamic polarizabilities and excitation energies via coupled Kohn-Sham equations within time-dependent density functional theory are introduced. The methods can be employed after solving the ground state Kohn-Sham equations with a fitting function approach. Successful applications of the methods to test molecules are presented. Coupled Kohn-Sham methods based on the linear response of the Kohn-Sham density matrix are derived from the standard coupled Kohn-Sham equation based on the linear response of the electron density and the relations between the two types of coupled Kohn-Sham equations are investigated. The choice of norm functions associated with basis set representations of the coupled Kohn-Sham equations is discussed and shown to be a critical point of basis set approaches to time-dependent density functional theory.

Original languageEnglish
Pages (from-to)2785-2799
Number of pages15
JournalJournal of Chemical Physics
Volume110
Issue number2-12
DOIs
StatePublished - 8 Feb 1999

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