4.7 Article

Communication: A non-empirical correlation factor model for the exchange-correlation energy

期刊

JOURNAL OF CHEMICAL PHYSICS
卷 141, 期 11, 页码 -

出版社

AMER INST PHYSICS
DOI: 10.1063/1.4896057

关键词

-

资金

  1. Marie Curie International Outgoing Fellowship within the 7th European Community Framework Programme
  2. Natural Sciences and Engineering Research Council of Canada

向作者/读者索取更多资源

A persistent challenge in density functional theory is the construction of a nonempirical correlation functional that is compatible with the exact exchange energy. To solve this problem, we develop a correlation factor approach in which an exchange hole model, yielding the exact exchange energy, is multiplied by a correlation factor that turns the exchange hole into an exchange-correlation hole. This results in an accurate correlation energy functional that is determined solely through physical constraints. Subject to the properties of the employed exchange hole model, the proposed correlation factor model to the exchange-correlation energy becomes exact in the high-density limit. In this limit, the exchange-correlation energy is dominated by exchange. (C) 2014 AIP Publishing LLC.

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