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

Piotr de Silva, Clemence Corminboeuf

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

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.
Original languageEnglish
Article number074112
JournalJournal of Chemical Physics
Volume142
Issue number7
Number of pages12
ISSN0021-9606
DOIs
Publication statusPublished - 2015
Externally publishedYes

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