4.7 Article

Long-range-corrected hybrids using a range-separated Perdew-Burke-Ernzerhof functional and random phase approximation correlation

期刊

JOURNAL OF CHEMICAL PHYSICS
卷 135, 期 9, 页码 -

出版社

AIP Publishing
DOI: 10.1063/1.3630951

关键词

-

资金

  1. Qatar National Research Fund (QNRF) through the National Priorities Research Program (NPRP) [481007-20000]
  2. Welch Foundation [C-0036]

向作者/读者索取更多资源

We build on methods combining a short-range density functional approximation with a long-range random phase approximation [B. G. Janesko, T. M. Henderson, and G. E. Scuseria, J. Chem. Phys. 130, 081105 (2009)] or second-order screened exchange [J. Paier et al., J. Chem. Phys. 132, 094103 (2010)] by replacing the range-separated local density approximation functional with a range-separated generalized gradient approximation functional in the short range. We present benchmark results that show a marked improvement in the thermodynamic tests over the previous local density approximation-based methods while retaining those methods' excellent performance in van der Waals interactions. (C) 2011 American Institute of Physics. [doi:10.1063/1.3630951]

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。

评论

主要评分

4.7
评分不足

次要评分

新颖性
-
重要性
-
科学严谨性
-
评价这篇论文

推荐

暂无数据
暂无数据