| Literature DB >> 20441264 |
Oleg A Vydrov1, Troy Van Voorhis.
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.Year: 2010 PMID: 20441264 DOI: 10.1063/1.3398840
Source DB: PubMed Journal: J Chem Phys ISSN: 0021-9606 Impact factor: 3.488