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research article

Local hybrid functionals with orbital-free mixing functions and balanced elimination of self-interaction error

De Silva, Piotr  
•
Corminboeuf, Clemence  
2015
Journal of Chemical Physics

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 Weizsäcker 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.

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Type
research article
DOI
10.1063/1.4908148
Web of Science ID

WOS:000350547500012

PubMed ID

25702007

Author(s)
De Silva, Piotr  
Corminboeuf, Clemence  
Date Issued

2015

Publisher

American Institute of Physics

Published in
Journal of Chemical Physics
Volume

142

Article Number

074111

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCMD  
Available on Infoscience
February 3, 2015
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/110815
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