Double-hybrid density-functional theory with meta-generalized-gradient approximations - Sorbonne Université
Article Dans Une Revue The Journal of Chemical Physics Année : 2014

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

Résumé

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.
Fichier principal
Vignette du fichier
dhtpss.pdf (154.17 Ko) Télécharger le fichier
dhtpss_sup.pdf (81.38 Ko) Télécharger le fichier
Origine Fichiers produits par l'(les) auteur(s)
Format Autre
Loading...

Dates et versions

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

Identifiants

Citer

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

Altmetric

Partager

More