Double-hybrid density-functional theory applied to molecular crystals - Sorbonne Université Accéder directement au contenu
Article Dans Une Revue Journal of Chemical Physics Année : 2014

Double-hybrid density-functional theory applied to molecular crystals

Résumé

We test the performance of a number of two- and one-parameter double-hybrid approximations, combining semilocal exchange-correlation density functionals with periodic local second-order Møller-Plesset (LMP2) perturbation theory, for calculating lattice energies of a set of molecular crystals: urea, formamide, ammonia, and carbon dioxide. All double-hybrid methods perform better on average than the corresponding Kohn-Sham calculations with the same functionals, but generally not better than standard LMP2. The one-parameter double-hybrid approximations based on the PBEsol density functional gives lattice energies per molecule with an accuracy of about 6 kJ/mol, which is similar to the accuracy of LMP2. This conclusion is further verified on molecular dimers and on the hydrogen cyanide crystal.
Fichier principal
Vignette du fichier
MolCry.pdf (238.04 Ko) Télécharger le fichier
Origine : Fichiers produits par l'(les) auteur(s)
Loading...

Dates et versions

hal-01018205 , version 1 (03-07-2014)

Identifiants

Citer

Kamal Sharkas, Julien Toulouse, Lorenzo Maschio, Bartolomeo Civalleri. Double-hybrid density-functional theory applied to molecular crystals. Journal of Chemical Physics, 2014, 141, pp.044105. ⟨10.1063/1.4890439⟩. ⟨hal-01018205⟩
183 Consultations
170 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More