期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 13, 期 6, 页码 2705-2711出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.7b00293
关键词
-
资金
- Spanish MINECO/FEDER [CTQ2014-52525-P]
- Basque Country Consolidated Group [IT588-13]
- European Union's Horizon research and innovation programme under Marie Sklodowska-Curie [660943]
- Marie Curie Actions (MSCA) [660943] Funding Source: Marie Curie Actions (MSCA)
Quantitatively accurate electronic structure calculations rely on the proper description of electron correlation. A judicious choice of the approximate quantum chemistry method depends upon the importance of dynamic and nondynamic correlation, which is usually assesed by scalar measures. Existing measures of electron correlation do not consider separately the regions of the Cartesian space where dynamic or nondynamic correlation are most important. We introduce real-space descriptors of dynamic and nondynamic electron correlation that admit orbital decomposition. Integration of the local descriptors yields global numbers that can be used to quantify dynamic and nondynamic correlation. Illustrative examples over different chemical systems with varying electron correlation regimes are used to demonstrate the capabilities of the local descriptors. Since the expressions only require orbitals and occupation numbers, they can be readily applied in the context of local correlation methods, hybrid methods, density matrix functional theory, and fractional-occupancy density functional theory.
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