哈特里-福克法
物理
化学
凝聚态物理
材料科学
原子物理学
作者
Alexander Platonenko,Francesco Silvio Gentile,Khaled E. El‐Kelany,Roberto Dovesi
摘要
The role of the exact Hartree–Fock (HF) exchange in determining the band gap and other properties of defects in crystalline solids is investigated. Two vacancy-hydrogen defects in diamond, VH d and VH q , are used as test cases.
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