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

Martin Fuchs, Xavier Gonze

Research output: Contribution to journalArticlepeer-review

177 Citations (Scopus)

Abstract

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 H2 and Be2 molecules described, by all three functionals, within 0.1 eV accuracy.

Original languageEnglish
Article number235109
Pages (from-to)2351091-2351094
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume65
Issue number23
DOIs
Publication statusPublished - 15 Jun 2002
Externally publishedYes

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