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Journal Articles Journal of Chemical Physics Year : 2014

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 Moller-Plesset calculations.
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Dates and versions

hal-00920176 , version 1 (17-12-2013)
hal-00920176 , version 2 (04-02-2014)

Identifiers

Cite

Sidi Ould Souvi, Kamal Sharkas, Julien Toulouse. Double-hybrid density-functional theory with meta-generalized-gradient approximations. Journal of Chemical Physics, 2014, 140, pp.084107. ⟨10.1063/1.4865963⟩. ⟨hal-00920176v2⟩
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