[QE-users] How to describe the covalent interactions

[Gui Wei]

Hi
What analytical methods can be used to qualitatively or quantitatively describe the covalent interactions between atoms in different functionalized graphene/metal substrate heterostructures?Integrate the hybrid peak of PDOS？The width of pseudogap of TDOS？ Bader charge population analysis?ELF？bond order?




Wei gui
School of Mechanical Engineering，Chongqing University, China
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