Effects of spin contamination on the stability and spin density of wave function of graphene: comparison between first principle and density functional methods

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Effects of spin contamination on the stability and spin density of wave function of graphene: comparison between first principle and density functional methods

The effects of spin contamination on the stability and the spin densities of a model of graphene in the Hartree-Fock wavefunction (HF), Møller-Plesset perturbation theory (second order, MP2 and fourth order, MP4) and density functional theory (B3LYP and PBEPBE) are reported. It was found that the...

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Bibliographic Details
Main Authors:	Lee, Sin Ang, Shukri Sulaiman, Mohamed Ismail Mohamed-Ibrahim
Format:	Article
Language:	English
Published:	Universiti Kebangsaan Malaysia 2012
Online Access:	http://journalarticle.ukm.my/3934/ http://journalarticle.ukm.my/3934/1/09%2520Lee%2520Sin.pdf

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