期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 9, 期 5, 页码 2256-2263出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct400148r
关键词
-
资金
- European Research Council (ERC) Starting Grant FP7 Project DEDOM [207441]
We construct a meta-generalized-gradient approximation which properly balances the nonlocality contributions to the exchange and correlation at the semilocal level. This nonempirical functional shows good accuracy for a broad palette of properties (thermochemistry, structural properties) and systems (molecules, metal clusters, surfaces, and bulk solids). The accuracy for several well problems in electronic structure calculations, such as the bending potential of the silver trimer and the dimensional crossover of anionic gold clusters, is also demonstrated The inclusion of empirical dispersion corrections is finally discussed and analyzed.
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