4.6 Article

Density functional for short-range correlation: Accuracy of the random-phase approximation for isoelectronic energy changes

期刊

PHYSICAL REVIEW B
卷 61, 期 24, 页码 16430-16439

出版社

AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.61.16430

关键词

-

向作者/读者索取更多资源

Within a density-functional context, the random-phase approximation (RPA) for the correlation energy makes a short-range error that is well suited for correction by a local spin density or generalized-gradient approximation (GGA). Here we construct a GGA for the short-range correction, following the same reliable procedure used earlier to construct the GGA for the whole exchange-correlation energy: real-space cutoff of the spurious long-range contribution to the gradient expansion of the hole around an electron. The resulting density functional is nearly local and predicts a substantial correction to the RPA correlation energy of an atom but very small corrections to the RPA atomization energy of a molecule, which may by itself come close to chemical accuracy and to the RPA surface energy of a metal. A by-product of this work is a density functional for the system-averaged correlation hole within RPA.

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