Implementation and assessment of a simple nonlocal van der Waals density functional.
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.
Vydrov
Oleg A
OA
Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA. vydrov@mit.edu
Van Voorhis
Troy
T