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

• Main Authors: Lee, Sin Ang, Shukri Sulaiman,, Mohamed Ismail Mohamed-Ibrahim,
• 格式: Article
• 语言: English
• 出版: Universiti Kebangsaan Malaysia 2012
• 在线阅读: http://journalarticle.ukm.my/3934/1/09%2520Lee%2520Sin.pdf; http://journalarticle.ukm.my/3934/; http://www.ukm.my/jsm

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...