Exchange-correlation potentials in the adiabatic connection fluctuation-dissipation framework

Journal Article · Mon Sep 01 04:00:00 EDT 2003 · Physical Review. A

DOI:https://doi.org/10.1103/PhysRevA.68.032507· OSTI ID:20640169

Niquet, Y M; Fuchs, M; Gonze, X ^[1]

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1. Unite PCPM, Universite Catholique de Louvain, 1348 Louvain-la-Neuve, (Belgium)

We provide the expression of the exchange-correlation potential in the adiabatic connection fluctuation-dissipation (ACFD) framework, for arbitrary time-dependent (TD) kernels. We investigate the asymptotic behavior of the ACFD potential in three relevant approximations: the random-phase approximation, the exact-exchange kernel in two-electron systems, and the adiabatic local-density approximation. We show that these potentials have the expected -1/r+Q/r{sup 3}-{alpha}/(2r{sup 4}) tail (in closed-shell systems with spherical symmetry), where Q and {alpha} depend on the TD kernel and reflect the physics included in each approximation. We also discuss approximate ACFD potentials that are much simpler to compute than the exact ones while being likely of reasonable accuracy.

• OSTI ID: 20640169
• Journal Information: Physical Review. A, Journal Name: Physical Review. A Journal Issue: 3 Vol. 68; ISSN 1050-2947; ISSN PLRAAN
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
ACCURACY
CORRELATIONS
DENSITY
DENSITY FUNCTIONAL METHOD
ELECTRON GAS
ELECTRONS
FLUCTUATIONS
KERNELS
POTENTIALS
RANDOM PHASE APPROXIMATION
SPHERICAL CONFIGURATION
SYMMETRY
TIME DEPENDENCE