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Accurate density functionals: Approaches using the adiabatic-connection fluctuation-dissipation theorem

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Fuchs, M Gonze, Xavier [UCL]

Fully nonlocal exchange-correlation functionals derived from the adiabatic-connection fluctuation-dissipation theorem can go beyond local or gradient corrected functionals and include the van der Waals interaction. We implement three functionals of this class, in a pseudopotential plane-wave framework, (1) using the random-phase approximation (RPA), (2) adding to the RPA short-range correlations (RPA+), and (3) including density fluctuations through an exchange kernel. We find the binding energy of the H-2 and Be-2 molecules described, by all three functionals, within 0.1 eV accuracy.

Document type Article de périodique (Journal article) – Article de recherche
Access type Accès restreint
Publication date 2002
Language Anglais
Journal information "Physical review. B, Condensed matter and materials physics" - Vol. 65, no. 23, p. 235109:1-4 (2002)
Peer reviewed yes
Publisher American Physical Soc (College Pk)
issn 1098-0121
Publication status Publié
Affiliation UCL - FSA/MAPR - Département des sciences des matériaux et des procédés
Links
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Bibliographic reference Fuchs, M ; Gonze, Xavier. Accurate density functionals: Approaches using the adiabatic-connection fluctuation-dissipation theorem. In: Physical review. B, Condensed matter and materials physics, Vol. 65, no. 23, p. 235109:1-4 (2002)
Permanent URL http://hdl.handle.net/2078.1/41814