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...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Universiti Kebangsaan Malaysia
2012
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| Online Access: | http://journalarticle.ukm.my/3934/1/09%2520Lee%2520Sin.pdf |