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• W2309589758 abstract "The effects of spin contamination on the stability and the spin densities of a model of graphene in the Hartree-Fockwavefunction (HF), Moller-Plesset perturbation theory (second order, MP2 and fourth order, MP4) and density functionaltheory (B3LYP and PBEPBE) are reported. It was found that the Hartree-Fock and MP2 wavefunctions of graphene sufferfrom the contamination from higher spin states and spin projection method failed to project out the spin contaminants.The spin density from HF was overestimated, while for MP2 it has the wrong trend. B3LYP and PBEPBE wavefunctionshowever have negligible contamination for higher spin states. Comparison with reported results showed that the spindensities at the center of the molecule from the pure functionals of PBEPBE were underestimated. Based on the comparisonmade, it was concluded that among the methods considered, the suitable one for use in the calculations of pristinegraphene was B3LYP." @default.
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• W2309589758 date "2012-04-01" @default.
• W2309589758 modified "2023-09-24" @default.
• W2309589758 title "Effects of spin contamination on the stability and spin density of wave function of graphene: comparison between first principle and density functional methods" @default.
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