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.

6 pages, 1 figure, 2 tables

References in corpus (4)

• Development of Novel Density Functionals for Thermochemical Kinetics
• Double-hybrid density-functional theory made rigorous
• A multiconfigurational hybrid density-functional theory
• Double hybrid density-functional theory using the Coulomb-attenuating method

Cited by in corpus (7)

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• Short- and long-range corrected hybrid density functionals with the D3 dispersion corrections
• Double hybrid density-functional theory using the Coulomb-attenuating method
• Self-consistent double-hybrid density-functional theory using the optimized-effective-potential method