Double-hybrid density-functional theory made rigorous - Sorbonne Université Accéder directement au contenu
Article Dans Une Revue Journal of Chemical Physics Année : 2011

Double-hybrid density-functional theory made rigorous

Résumé

We provide a rigorous derivation of a class of double-hybrid approximations, combining Hartree-Fock exchange and second-order Moller-Plesset correlation with a semilocal exchange-correlation density functional. These double-hybrid approximations contain only one empirical parameter and use a density-scaled correlation energy functional. Neglecting density scaling leads to a one-parameter version of the standard double-hybrid approximations. We assess the performance of these double-hybrid schemes on representative test sets of atomization energies and reaction barrier heights, and we compare to other hybrid approximations, including range-separated hybrids. Our best one-parameter double-hybrid approximation, called 1DH-BLYP, roughly reproduces the two parameters of the standard B2-PLYP or B2GP-PLYP double-hybrid approximations, which shows that these methods are not only empirically close to an optimum for general chemical applications but are also theoretically supported.
Fichier principal
Vignette du fichier
paper.pdf (213.59 Ko) Télécharger le fichier
Origine : Fichiers produits par l'(les) auteur(s)
Loading...

Dates et versions

hal-00550562 , version 1 (28-12-2010)
hal-00550562 , version 2 (18-02-2011)

Identifiants

Citer

Kamal Sharkas, Julien Toulouse, Andreas Savin. Double-hybrid density-functional theory made rigorous. Journal of Chemical Physics, 2011, 134 (6), pp.064113. ⟨10.1063/1.3544215⟩. ⟨hal-00550562v2⟩
173 Consultations
200 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More