Interpretation of van der Waals density functionals
Abstract
The nonlocal correlation energy in the van der Waals density functional (vdW-DF) method [Phys. Rev. Lett. 92, 246401 (2004); Phys. Rev. B 76, 125112 (2007); Phys. Rev. B 89, 035412 (2014)] 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 [Phys. Rev. B 82, 081101(2010)]. 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.
Cite
@article{arxiv.1408.2075,
title = {Interpretation of van der Waals density functionals},
author = {Per Hyldgaard and Kristian Berland and Elsebeth Schröder},
journal= {arXiv preprint arXiv:1408.2075},
year = {2015}
}
Comments
13 pages, 6 figures. Submited to Physical Review B