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Title: Double-hybrid density-functional theory with meta-generalized-gradient approximations

Abstract

We extend the previously proposed one-parameter double-hybrid density-functional theory [K. Sharkas, J. Toulouse, and A. Savin, J. Chem. Phys. 134, 064113 (2011)] to meta-generalized-gradient-approximation (meta-GGA) exchange-correlation density functionals. We construct several variants of one-parameter double-hybrid approximations using the Tao-Perdew-Staroverov-Scuseria (TPSS) meta-GGA functional and test them on test sets of atomization energies and reaction barrier heights. The most accurate variant uses the uniform coordinate scaling of the density and of the kinetic energy density in the correlation functional, and improves over both standard Kohn-Sham TPSS and second-order Møller-Plesset calculations.

Authors:
; ;  [1]
  1. Sorbonne Universités, UPMC Univ Paris 06, UMR 7616, Laboratoire de Chimie Théorique, F-75005 Paris (France)
Publication Date:
OSTI Identifier:
22255061
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 140; Journal Issue: 8; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; APPROXIMATIONS; ATOMIZATION; DENSITY; DENSITY FUNCTIONAL METHOD; HYBRIDIZATION; KINETIC ENERGY

Citation Formats

Souvi, Sidi M. O.,, Sharkas, Kamal, Toulouse, Julien, and CNRS, UMR 7616, Laboratoire de Chimie Théorique, F-75005 Paris. Double-hybrid density-functional theory with meta-generalized-gradient approximations. United States: N. p., 2014. Web. doi:10.1063/1.4865963.
Souvi, Sidi M. O.,, Sharkas, Kamal, Toulouse, Julien, & CNRS, UMR 7616, Laboratoire de Chimie Théorique, F-75005 Paris. Double-hybrid density-functional theory with meta-generalized-gradient approximations. United States. doi:10.1063/1.4865963.
Souvi, Sidi M. O.,, Sharkas, Kamal, Toulouse, Julien, and CNRS, UMR 7616, Laboratoire de Chimie Théorique, F-75005 Paris. Fri . "Double-hybrid density-functional theory with meta-generalized-gradient approximations". United States. doi:10.1063/1.4865963.
@article{osti_22255061,
title = {Double-hybrid density-functional theory with meta-generalized-gradient approximations},
author = {Souvi, Sidi M. O., and Sharkas, Kamal and Toulouse, Julien and CNRS, UMR 7616, Laboratoire de Chimie Théorique, F-75005 Paris},
abstractNote = {We extend the previously proposed one-parameter double-hybrid density-functional theory [K. Sharkas, J. Toulouse, and A. Savin, J. Chem. Phys. 134, 064113 (2011)] to meta-generalized-gradient-approximation (meta-GGA) exchange-correlation density functionals. We construct several variants of one-parameter double-hybrid approximations using the Tao-Perdew-Staroverov-Scuseria (TPSS) meta-GGA functional and test them on test sets of atomization energies and reaction barrier heights. The most accurate variant uses the uniform coordinate scaling of the density and of the kinetic energy density in the correlation functional, and improves over both standard Kohn-Sham TPSS and second-order Møller-Plesset calculations.},
doi = {10.1063/1.4865963},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 8,
volume = 140,
place = {United States},
year = {2014},
month = {2}
}