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Asymptotic behavior of the exchange-correlation potentials from the linear-response Sham-Schluter equation

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

The linear-response Sham-Schluter equation can be used to calculate an exchange-correlation potential starting from a given approximation for the self-energy. The asymptotic behavior of these potentials is, however, much debated, a recent work suggesting that they could blow up in finite systems. Here we investigate the asymptotic behavior of the linear-response Sham-Schluter potentials in the GW and second-order approximations for the self-energy. We show that these potentials do not diverge, and that the correlation potential itself has a -alpha/(2r(4)) tail (under appropriate conditions), where alpha depends on the self-energy. We also provide further justification for the quasiparticle approximation to the linear-response Sham-Schluter equation, that is much simpler to solve while likely being of comparable accuracy. Calculations for real molecules or solids using this approximation should be within the reach of present computers. (C) 2003 American Institute of Physics.

Document type Article de périodique (Journal article) – Article de recherche
Publication date 2003
Language Anglais
Journal information "Journal of Chemical Physics" - Vol. 118, no. 21, p. 9504-9518 (2003)
Peer reviewed yes
Publisher Amer Inst Physics (Melville)
issn 0021-9606
e-issn 1089-7690
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. Asymptotic behavior of the exchange-correlation potentials from the linear-response Sham-Schluter equation. In: Journal of Chemical Physics, Vol. 118, no. 21, p. 9504-9518 (2003)
Permanent URL http://hdl.handle.net/2078.1/41031