Exact-exchange time-dependent density-functional theory with the frequency-dependent kernel
- Department of Applied Chemistry, School of Engineering, University of Tokyo, Hongo 7-3-1, Tokyo 113-8656 (Japan)
The effects of the adiabatic approximation in time-dependent density-functional theory (TDDFT) on dynamic polarizabilities and van der Waals C{sub 6} 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 C{sub 6} is: TDHF>TDOEP>ATDOEP.
- OSTI ID:
- 20786623
- Journal Information:
- Physical Review. A, Journal Name: Physical Review. A Journal Issue: 1 Vol. 73; ISSN 1050-2947; ISSN PLRAAN
- Country of Publication:
- United States
- Language:
- English
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