Exactexchange timedependent densityfunctional theory with the frequencydependent kernel
Abstract
The effects of the adiabatic approximation in timedependent densityfunctional 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 offresonance region of the perturbation frequencies by comparing the results from the exactexchange TDDFT employing the optimized effective potentials and the corresponding frequencydependent kernel [timedependent optimized effective potentials (TDOEP)] and those from the frequencyindependent kernel [adiabatic TDOEP (ATDOEP)]. The magnitude of the computed dynamic polarizabilities near the static limit is found to be in the order: timedependent HartreeFock (TDHF)>ATDOEP>TDOEP, whereas that of C{sub 6} is: TDHF>TDOEP>ATDOEP.
 Authors:
 Department of Applied Chemistry, School of Engineering, University of Tokyo, Hongo 731, Tokyo 1138656 (Japan)
 (United States)
 Publication Date:
 OSTI Identifier:
 20786623
 Resource Type:
 Journal Article
 Resource Relation:
 Journal Name: Physical Review. A; Journal Volume: 73; Journal Issue: 1; Other Information: DOI: 10.1103/PhysRevA.73.010502; (c) 2006 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA)
 Country of Publication:
 United States
 Language:
 English
 Subject:
 74 ATOMIC AND MOLECULAR PHYSICS; ADIABATIC APPROXIMATION; DENSITY FUNCTIONAL METHOD; DISTURBANCES; FREQUENCY DEPENDENCE; HARTREEFOCK METHOD; KERNELS; PERTURBATION THEORY; POLARIZABILITY; POTENTIALS; RESONANCE; TIME DEPENDENCE; VAN DER WAALS FORCES
Citation Formats
Shigeta, Yasuteru, Hirao, Kimihiko, Hirata, So, and Quantum Theory Project, Department of Chemistry, University of Florida, Gainesville, Florida 326118435. Exactexchange timedependent densityfunctional theory with the frequencydependent kernel. United States: N. p., 2006.
Web. doi:10.1103/PHYSREVA.73.0.
Shigeta, Yasuteru, Hirao, Kimihiko, Hirata, So, & Quantum Theory Project, Department of Chemistry, University of Florida, Gainesville, Florida 326118435. Exactexchange timedependent densityfunctional theory with the frequencydependent kernel. United States. doi:10.1103/PHYSREVA.73.0.
Shigeta, Yasuteru, Hirao, Kimihiko, Hirata, So, and Quantum Theory Project, Department of Chemistry, University of Florida, Gainesville, Florida 326118435. Sun .
"Exactexchange timedependent densityfunctional theory with the frequencydependent kernel". United States.
doi:10.1103/PHYSREVA.73.0.
@article{osti_20786623,
title = {Exactexchange timedependent densityfunctional theory with the frequencydependent kernel},
author = {Shigeta, Yasuteru and Hirao, Kimihiko and Hirata, So and Quantum Theory Project, Department of Chemistry, University of Florida, Gainesville, Florida 326118435},
abstractNote = {The effects of the adiabatic approximation in timedependent densityfunctional 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 offresonance region of the perturbation frequencies by comparing the results from the exactexchange TDDFT employing the optimized effective potentials and the corresponding frequencydependent kernel [timedependent optimized effective potentials (TDOEP)] and those from the frequencyindependent kernel [adiabatic TDOEP (ATDOEP)]. The magnitude of the computed dynamic polarizabilities near the static limit is found to be in the order: timedependent HartreeFock (TDHF)>ATDOEP>TDOEP, whereas that of C{sub 6} is: TDHF>TDOEP>ATDOEP.},
doi = {10.1103/PHYSREVA.73.0},
journal = {Physical Review. A},
number = 1,
volume = 73,
place = {United States},
year = {Sun Jan 15 00:00:00 EST 2006},
month = {Sun Jan 15 00:00:00 EST 2006}
}

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