4.7 Article

Implementation and assessment of a simple nonlocal van der Waals density functional

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JOURNAL OF CHEMICAL PHYSICS
卷 132, 期 16, 页码 -

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AMER INST PHYSICS
DOI: 10.1063/1.3398840

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  1. NSF CAREER [CHE-0547877]
  2. Packard Fellowship

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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. (C) 2010 American Institute of Physics. [doi: 10.1063/1.3398840]

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