期刊
JOURNAL OF CHEMICAL PHYSICS
卷 142, 期 7, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.4908148
关键词
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资金
- EPFL
- Swiss NSF [200021_137529, 200021_156001]
- Swiss National Science Foundation (SNF) [200021_156001, 200021_137529] Funding Source: Swiss National Science Foundation (SNF)
The recently introduced density overlap regions indicator (DORI) [P. de Silva and C. Corminboeuf, J. Chem. Theory Comput. 10(9), 3745-3756 (2014)] is a density-dependent scalar field revealing regions of high density overlap between shells, atoms, and molecules. In this work, we exploit its properties to construct local hybrid exchange-correlation functionals aiming at balanced reduction of the self-interaction error. We show that DORI can successfully replace the ratio of the von Weizsacker and exact positive-definite kinetic energy densities, which is commonly used in mixing functions of local hybrids. Additionally, we introduce several semi-empirical parameters to control the local and global admixture of exact exchange. The most promising of our local hybrids clearly outperforms the underlying semi-local functionals as well as their global hybrids. (C) 2015 AIP Publishing LLC.
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