Implementation and Assessment of a Simple Nonlocal van der Waals Density Functional
Author(s)
Vydrov, Oleg A.; Van Voorhis, Troy![Thumbnail](/bitstream/handle/1721.1/69556/VydrovVanVoorhis10a.pdf.jpg?sequence=4&isAllowed=y)
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Recently we developed a nonlocal van der Waals density functional (VV09) that has a simple and well-behaved analytic form. In this article, we report a self-consistent implementation of VV09 with an atom-centered basis set. We compute binding energies for a diverse benchmark set and find that VV09 performs well in combination with Hartree–Fock exchange. We compare VV09 with its precursor, discuss likely sources of inaccuracies in both models, and identify some aspects of the methodology where further refinements are desirable.
Date issued
2010-04Department
Massachusetts Institute of Technology. Department of ChemistryJournal
Journal of Chemical Physics
Publisher
American Institute of Physics
Citation
Vydrov, Oleg A., and Troy Van Voorhis. “Implementation and Assessment of a Simple Nonlocal Van Der Waals Density Functional.” The Journal of Chemical Physics 132.16 (2010): 164113.
Version: Author's final manuscript
ISSN
1089-7690
0021-9606