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...

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Bibliografski detalji
Glavni autor:	Rivera Escobar, R. (author)
Daljnji autori:	Stashans, A. (author), Castillo Malla, D. (author)
Format:	article
Izdano:	2013
Teme:	DFT
Online pristup:	http://dspace.utpl.edu.ec/handle/123456789/19188
Oznake:	Dodaj oznaku Bez oznaka, Budi prvi tko označuje ovaj zapis!

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