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Title: van der Waals forces in density functional theory: Perturbational long-range electron-interaction corrections

Abstract

Long-range exchange and correlation effects, responsible for the failure of currently used approximate density functionals in describing van der Waals forces, are taken into account explicitly after a separation of the electron-electron interaction in the Hamiltonian into short- and long-range components. We propose a 'range-separated hybrid' functional based on a local density approximation for the short-range exchange-correlation energy, combined with a long-range exact exchange energy. Long-range correlation effects are added by a second-order perturbational treatment. The resulting scheme is general and is particularly well adapted to describe van der Waals complexes, such as rare gas dimers.

Authors:
; ; ;  [1];  [2]
  1. Laboratoire de Cristallographie et de Modelisation des Materiaux Mineraux et Biologiques, UMR 7036, CNRS-Universite Henri Poincare, B.P. 239, F-54506 Vandoeuvre-les-Nancy (France)
  2. (France)
Publication Date:
OSTI Identifier:
20718357
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review. A; Journal Volume: 72; Journal Issue: 1; Other Information: DOI: 10.1103/PhysRevA.72.012510; (c) 2005 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; CORRECTIONS; DENSITY FUNCTIONAL METHOD; DIMERS; ELECTRON CORRELATION; ELECTRON-ELECTRON INTERACTIONS; ELECTRONS; HAMILTONIANS; PERTURBATION THEORY; VAN DER WAALS FORCES

Citation Formats

Angyan, Janos G., Gerber, Iann C., Savin, Andreas, Toulouse, Julien, and Laboratoire de Chimie Theorique, UMR 7616, CNRS-Universite Pierre et Marie Curie, 4 place Jussieu, F-75005 Paris. van der Waals forces in density functional theory: Perturbational long-range electron-interaction corrections. United States: N. p., 2005. Web. doi:10.1103/PhysRevA.72.012510.
Angyan, Janos G., Gerber, Iann C., Savin, Andreas, Toulouse, Julien, & Laboratoire de Chimie Theorique, UMR 7616, CNRS-Universite Pierre et Marie Curie, 4 place Jussieu, F-75005 Paris. van der Waals forces in density functional theory: Perturbational long-range electron-interaction corrections. United States. doi:10.1103/PhysRevA.72.012510.
Angyan, Janos G., Gerber, Iann C., Savin, Andreas, Toulouse, Julien, and Laboratoire de Chimie Theorique, UMR 7616, CNRS-Universite Pierre et Marie Curie, 4 place Jussieu, F-75005 Paris. 2005. "van der Waals forces in density functional theory: Perturbational long-range electron-interaction corrections". United States. doi:10.1103/PhysRevA.72.012510.
@article{osti_20718357,
title = {van der Waals forces in density functional theory: Perturbational long-range electron-interaction corrections},
author = {Angyan, Janos G. and Gerber, Iann C. and Savin, Andreas and Toulouse, Julien and Laboratoire de Chimie Theorique, UMR 7616, CNRS-Universite Pierre et Marie Curie, 4 place Jussieu, F-75005 Paris},
abstractNote = {Long-range exchange and correlation effects, responsible for the failure of currently used approximate density functionals in describing van der Waals forces, are taken into account explicitly after a separation of the electron-electron interaction in the Hamiltonian into short- and long-range components. We propose a 'range-separated hybrid' functional based on a local density approximation for the short-range exchange-correlation energy, combined with a long-range exact exchange energy. Long-range correlation effects are added by a second-order perturbational treatment. The resulting scheme is general and is particularly well adapted to describe van der Waals complexes, such as rare gas dimers.},
doi = {10.1103/PhysRevA.72.012510},
journal = {Physical Review. A},
number = 1,
volume = 72,
place = {United States},
year = 2005,
month = 7
}
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