期刊
JOURNAL OF CHEMICAL PHYSICS
卷 139, 期 19, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4832738
关键词
-
资金
- Fonds der Chemischen Industrie through a Kekule Mobility Fellowship
Within the framework of density-functional theory, the correlation energy is computed in the random-phase approximation (RPA) using spinors obtained from a two-component relativistic Kohn-Sham calculation accounting for spin-orbit interactions. Ring-coupled-cluster equations are solved to obtain the two-component RPA correlation energy. Results are presented for the hydrides of the halogens Br, I, and At as well as of the coinage metals Cu, Ag, and Au, based on two-component relativistic exact-decoupling Kohn-Sham calculations. (C) 2013 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。
推荐
暂无数据