Periodic DFT study of molecular crystals

Periodic DFT study of molecular crystals

Two molecular crystals have been studied using the first-principles density functional theory calculations within the generalized gradient approximation (GGA). It was found that the Perdew-Burke-Ernzerhof (PBE) GGA exchange-correlation functionals are adequate for the mentioned systems. Obtained res...

Description complète

Enregistré dans:
Détails bibliographiques
Auteur principal: Rivera Escobar, R. (author)
Autres auteurs: Stashans, A. (author), Castillo Malla, D. (author)
Format: article
Publié: 2013
Sujets:
DFT
Accès en ligne:http://dspace.utpl.edu.ec/handle/123456789/19188
Tags: Ajouter un tag
Pas de tags, Soyez le premier à ajouter un tag!

Internet

http://dspace.utpl.edu.ec/handle/123456789/19188

Documents similaires