Implementation and Assessment of a Simple Nonlocal van der Waals Density Functional
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VydrovVanVoorhis10a.pdf
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370.15 KB
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27b84b37f39607b952a1a9e094a3300d
Author(s)
Vydrov, Oleg A.
Van Voorhis, Troy
Date Issued
April 2010
Journal
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
Abstract
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.
MIT Department
Massachusetts Institute of Technology. Department of Chemistry
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Creative Commons Attribution-Noncommercial-Share Alike 3.0
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DOI of Published Version
https://doi.org/10.1063/1.3398840
