4.1 Article

Non-empirical derivation of the parameter in the B88 exchange functional

期刊

CANADIAN JOURNAL OF CHEMISTRY
卷 87, 期 10, 页码 1485-1491

出版社

CANADIAN SCIENCE PUBLISHING
DOI: 10.1139/V09-095

关键词

density functional theory (DFT); exchange functional; B88; potential scaling

向作者/读者索取更多资源

The B88 exchange energy density functional (created by Becke in 1988) is a crucial part of the most popular density functional in use today, B3LYP. B88 contains one empirical parameter which was fitted to Hartree-Fock exchange energies for the noble gas atoms. We show how local approximations to exchange become relatively exact under a very specific approach to the limit of large numbers, but the usual gradient expansion does not. The leading corrections can be captured by generalized gradient approximations, producing a non-empirical derivation of the parameter in B88.

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

4.1
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