Exact-exchange time-dependent density-functional theory with the frequency-dependent kernel

Yasuteru Shigeta, Kimihiko Hirao, So Hirata

Research output: Contribution to journalArticle

Abstract

The effects of the adiabatic approximation in time-dependent density-functional theory (TDDFT) on dynamic polarizabilities and van der Waals C6 coefficients have been analyzed quantitatively. These effects are shown to be small in the off-resonance region of the perturbation frequencies by comparing the results from the exact-exchange TDDFT employing the optimized effective potentials and the corresponding frequency-dependent kernel [time-dependent optimized effective potentials (TDOEP)] and those from the frequency-independent kernel [adiabatic TDOEP (ATDOEP)]. The magnitude of the computed dynamic polarizabilities near the static limit is found to be in the order: time-dependent Hartree-Fock (TDHF) >ATDOEP>TDOEP, whereas that of C6 is: TDHF>TDOEP>ATDOEP.

Original languageEnglish (US)
Article number010502
JournalPhysical Review A - Atomic, Molecular, and Optical Physics
Volume73
Issue number1
DOIs
StatePublished - Jan 1 2006
Externally publishedYes

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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