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

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 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.

Authors:
;  [1]
  1. Laboratory for Computational Molecular Design, Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne (Switzerland)
Publication Date:
OSTI Identifier:
22416142
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 7; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ATOMS; BALANCES; CONTROL; DENSITY; ERRORS; FUNCTIONALS; HYBRIDIZATION; KINETIC ENERGY; MOLECULES; REDUCTION; SCALAR FIELDS

Citation Formats

Silva, Piotr de, E-mail: piotr.desilva@epfl.ch, E-mail: clemence.corminboeuf@epfl.ch, and Corminboeuf, Clémence, E-mail: piotr.desilva@epfl.ch, E-mail: clemence.corminboeuf@epfl.ch. Local hybrid functionals with orbital-free mixing functions and balanced elimination of self-interaction error. United States: N. p., 2015. Web. doi:10.1063/1.4908148.
Silva, Piotr de, E-mail: piotr.desilva@epfl.ch, E-mail: clemence.corminboeuf@epfl.ch, & Corminboeuf, Clémence, E-mail: piotr.desilva@epfl.ch, E-mail: clemence.corminboeuf@epfl.ch. Local hybrid functionals with orbital-free mixing functions and balanced elimination of self-interaction error. United States. doi:10.1063/1.4908148.
Silva, Piotr de, E-mail: piotr.desilva@epfl.ch, E-mail: clemence.corminboeuf@epfl.ch, and Corminboeuf, Clémence, E-mail: piotr.desilva@epfl.ch, E-mail: clemence.corminboeuf@epfl.ch. Sat . "Local hybrid functionals with orbital-free mixing functions and balanced elimination of self-interaction error". United States. doi:10.1063/1.4908148.
@article{osti_22416142,
title = {Local hybrid functionals with orbital-free mixing functions and balanced elimination of self-interaction error},
author = {Silva, Piotr de, E-mail: piotr.desilva@epfl.ch, E-mail: clemence.corminboeuf@epfl.ch and Corminboeuf, Clémence, E-mail: piotr.desilva@epfl.ch, E-mail: clemence.corminboeuf@epfl.ch},
abstractNote = {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.},
doi = {10.1063/1.4908148},
journal = {Journal of Chemical Physics},
number = 7,
volume = 142,
place = {United States},
year = {Sat Feb 21 00:00:00 EST 2015},
month = {Sat Feb 21 00:00:00 EST 2015}
}