Phys. Rev. B 65, 235109 (2002) [4 pages]Accurate density functionals: Approaches using the adiabatic-connection fluctuation-dissipation theoremReceived 9 April 2002; published 4 June 2002 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. © 2002 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.65.235109
DOI:
10.1103/PhysRevB.65.235109
PACS:
31.15.Ew, 31.25.Eb, 31.25.Nj
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