期刊
JOURNAL OF CHEMICAL PHYSICS
卷 132, 期 16, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3398840
关键词
-
资金
- NSF CAREER [CHE-0547877]
- Packard Fellowship
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]
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据