4.6 Article

Extending the random-phase approximation for electronic correlation energies: The renormalized adiabatic local density approximation

期刊

PHYSICAL REVIEW B
卷 86, 期 8, 页码 -

出版社

AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.86.081103

关键词

-

资金

  1. Danish Council for Independent Research
  2. Danish Center for Scientific Computing

向作者/读者索取更多资源

The adiabatic connection fluctuation-dissipation theorem with the random phase approximation (RPA) has recently been applied with success to obtain correlation energies of a variety of chemical and solid state systems. The main merit of this approach is the improved description of dispersive forces while chemical bond strengths and absolute correlation energies are systematically underestimated. In this work we extend the RPA by including a parameter-free renormalized version of the adiabatic local-density (ALDA) exchange-correlation kernel. The renormalization consists of a (local) truncation of the ALDA kernel for wave vectors q > 2k(F), which is found to yield excellent results for the homogeneous electron gas. In addition, the kernel significantly improves both the absolute correlation energies and atomization energies of small molecules over RPA and ALDA. The renormalization can be straightforwardly applied to other adiabatic local kernels.

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

4.6
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