Doublehybrid densityfunctional theory with metageneralizedgradient approximations
Abstract
We extend the previously proposed oneparameter doublehybrid densityfunctional theory [K. Sharkas, J. Toulouse, and A. Savin, J. Chem. Phys. 134, 064113 (2011)] to metageneralizedgradientapproximation (metaGGA) exchangecorrelation density functionals. We construct several variants of oneparameter doublehybrid approximations using the TaoPerdewStaroverovScuseria (TPSS) metaGGA 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 KohnSham TPSS and secondorder MøllerPlesset calculations.
 Authors:

 Sorbonne Universités, UPMC Univ Paris 06, UMR 7616, Laboratoire de Chimie Théorique, F75005 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 00219606
 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, F75005 Paris. Doublehybrid densityfunctional theory with metageneralizedgradient 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, F75005 Paris. Doublehybrid densityfunctional theory with metageneralizedgradient approximations. United States. doi:10.1063/1.4865963.
Souvi, Sidi M. O.,, Sharkas, Kamal, Toulouse, Julien, and CNRS, UMR 7616, Laboratoire de Chimie Théorique, F75005 Paris. Fri .
"Doublehybrid densityfunctional theory with metageneralizedgradient approximations". United States. doi:10.1063/1.4865963.
@article{osti_22255061,
title = {Doublehybrid densityfunctional theory with metageneralizedgradient approximations},
author = {Souvi, Sidi M. O., and Sharkas, Kamal and Toulouse, Julien and CNRS, UMR 7616, Laboratoire de Chimie Théorique, F75005 Paris},
abstractNote = {We extend the previously proposed oneparameter doublehybrid densityfunctional theory [K. Sharkas, J. Toulouse, and A. Savin, J. Chem. Phys. 134, 064113 (2011)] to metageneralizedgradientapproximation (metaGGA) exchangecorrelation density functionals. We construct several variants of oneparameter doublehybrid approximations using the TaoPerdewStaroverovScuseria (TPSS) metaGGA 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 KohnSham TPSS and secondorder MøllerPlesset calculations.},
doi = {10.1063/1.4865963},
journal = {Journal of Chemical Physics},
issn = {00219606},
number = 8,
volume = 140,
place = {United States},
year = {2014},
month = {2}
}
DOI: 10.1063/1.4865963
Other availability
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.