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DOI: 10.1063/1.3398840
¤ OpenAccess: Green
This work has “Green” OA status. This means it may cost money to access on the publisher landing page, but there is a free copy in an OA repository.

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

Oleg A. Vydrov,Troy Van Voorhis

van der Waals force
Simple (philosophy)
Benchmark (surveying)
2010
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.
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    Implementation and assessment of a simple nonlocal van der Waals density functional” is a paper by Oleg A. Vydrov Troy Van Voorhis published in 2010. It has an Open Access status of “green”. You can read and download a PDF Full Text of this paper here.