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Title: Assessment of a long-range corrected hybrid functional

Abstract

Common approximate exchange-correlation functionals suffer from self-interaction error, and as a result, their corresponding potentials have incorrect asymptotic behavior. The exact asymptote can be imposed by introducing range separation into the exchange component and replacing the long-range portion of the approximate exchange by the Hartree-Fock counterpart. The authors show that this long-range correction works particularly well in combination with the short-range variant of the Perdew-Burke-Ernzerhof (PBE) exchange functional. This long-range-corrected hybrid, here denoted LC-{omega}PBE, is remarkably accurate for a broad range of molecular properties, such as thermochemistry, barrier heights of chemical reactions, bond lengths, and most notably, description of processes involving long-range charge transfer.

Authors:
;  [1]
  1. Department of Chemistry, Rice University, Houston, Texas 77005 (United States)
Publication Date:
OSTI Identifier:
20864360
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 125; Journal Issue: 23; Other Information: DOI: 10.1063/1.2409292; (c) 2006 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; BOND LENGTHS; CHARGE-EXCHANGE REACTIONS; CHEMICAL REACTIONS; CORRELATIONS; HARTREE-FOCK METHOD; HYBRIDIZATION; INTERACTIONS; REACTION KINETICS

Citation Formats

Vydrov, Oleg A., and Scuseria, Gustavo E. Assessment of a long-range corrected hybrid functional. United States: N. p., 2006. Web. doi:10.1063/1.2409292.
Vydrov, Oleg A., & Scuseria, Gustavo E. Assessment of a long-range corrected hybrid functional. United States. doi:10.1063/1.2409292.
Vydrov, Oleg A., and Scuseria, Gustavo E. Thu . "Assessment of a long-range corrected hybrid functional". United States. doi:10.1063/1.2409292.
@article{osti_20864360,
title = {Assessment of a long-range corrected hybrid functional},
author = {Vydrov, Oleg A. and Scuseria, Gustavo E.},
abstractNote = {Common approximate exchange-correlation functionals suffer from self-interaction error, and as a result, their corresponding potentials have incorrect asymptotic behavior. The exact asymptote can be imposed by introducing range separation into the exchange component and replacing the long-range portion of the approximate exchange by the Hartree-Fock counterpart. The authors show that this long-range correction works particularly well in combination with the short-range variant of the Perdew-Burke-Ernzerhof (PBE) exchange functional. This long-range-corrected hybrid, here denoted LC-{omega}PBE, is remarkably accurate for a broad range of molecular properties, such as thermochemistry, barrier heights of chemical reactions, bond lengths, and most notably, description of processes involving long-range charge transfer.},
doi = {10.1063/1.2409292},
journal = {Journal of Chemical Physics},
number = 23,
volume = 125,
place = {United States},
year = {Thu Dec 21 00:00:00 EST 2006},
month = {Thu Dec 21 00:00:00 EST 2006}
}