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

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Niquet, YM Fuchs, M Gonze, Xavier [UCL]

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(3)-alpha/(2r(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.

Document type Article de périodique (Journal article) – Article de recherche
Access type Accès restreint
Publication date 2003
Language Anglais
Journal information "Physical review. A, Atomic, molecular, and optical physics" - Vol. 68, no. 3, p. 032507:1-13 (2003)
Peer reviewed yes
Publisher American Physical Soc (College Pk)
issn 1050-2947
Publication status Publié
Affiliation UCL - FSA/MAPR - Département des sciences des matériaux et des procédés
Links
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Bibliographic reference Niquet, YM ; Fuchs, M ; Gonze, Xavier. Exchange-correlation potentials in the adiabatic connection fluctuation-dissipation framework. In: Physical review. A, Atomic, molecular, and optical physics, Vol. 68, no. 3, p. 032507:1-13 (2003)
Permanent URL http://hdl.handle.net/2078.1/40735