[QE-users] How to describe the covalent interactions

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？

Re: [QE-users] How to describe the covalent interactions

Hi Charge density and ELF is most preferable to describe the bonding nature and electron sharing between the atoms. From the PDOS, if the electronic states of the atoms are energetically as well as spatially degenerate, there might be possibility of covalent interactions between those atoms. Bond s