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

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-para...

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Veröffentlicht in:	The Journal of chemical physics 2014-02, Vol.140 (8), p.084107-084107
Hauptverfasser:	Souvi, Sidi M O, Sharkas, Kamal, Toulouse, Julien
Format:	Artikel
Sprache:	eng
Schlagworte:	APPROXIMATIONS ATOMIZATION Chemical Physics Chemical Sciences Computational Physics DENSITY DENSITY FUNCTIONAL METHOD HYBRIDIZATION INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY KINETIC ENERGY or physical chemistry Physics Theoretical and
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