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

Sidi M.O. Souvi, Kamal Sharkas, Julien Toulouse

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32 Scopus citations

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.

Original languageEnglish (US)
Article number084107
JournalJournal of Chemical Physics
Volume140
Issue number8
DOIs
StatePublished - 2014

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