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 Ha...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Universiti Kebangsaan Malaysia,
2012-04.
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| Online Access: | Get fulltext |