Interpretation of van der Waals density functionals

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Interpretation of van der Waals density functionals

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Publication Article, peer reviewed scientific
Title Interpretation of van der Waals density functionals
Author Hyldgaard, Per ; Berland, Kristian ; Schröder, Elsebeth
Research Centre Biofilms - Research Center for Biointerfaces
Date 2014
English abstract
The nonlocal correlation energy in the van der Waals density functional (vdW-DF) method can be interpreted in terms of a coupling of zero-point energies of characteristic modes of semilocal exchange-correlation (xc) holes. These xc holes reflect the internal functional in the framework of the vdW-DF method. We explore the internal xc hole components, showing that they share properties with those of the generalized-gradient approximation. We use these results to illustrate the nonlocality in the vdW-DF description and analyze the vdW-DF formulation of nonlocal correlation.
DOI https://doi.org/10.1103/PhysRevB.90.075148 (link to publisher's fulltext.)
Link http://arxiv.org/pdf/1408.2075v1... (external link to publication)
Publisher American Physical Society
Host/Issue Physical Review B;7
Volume 90
ISSN 1550-235X
Pages 075148
Language eng (iso)
Subject van der Waals forces
Quantum Chemistry
Density Functional Theory
vdW-DF
Sparse matter interactions
Sciences
Research Subject Categories::NATURAL SCIENCES
Handle http://hdl.handle.net/2043/19537 Permalink to this page
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