[Pw_forum] Question about charged supercell

[Mahmoud Payami Shabestari]

Dear Paolo,

 

>> That's ok. Now, suppose we have two bunches of orbitals corresponding
 >> to two well separated molecules, "A" and "B". "A" contains, say, 8
 >> electrons and "B" contains 14 electrons. The HOMO of "B" is higher
 >> than the LUMO of "A". Then you mean that the code fill some unoccupied
 >> levels of "A" to make an artificial charged fragments?
 
> yes. It fills the LUMO of "A" until it is aligned with the HOMO of "B",
 > as explained by SdG in his previous message.
 

 If the KS orbitals of "A" and "B" do not overlap, so the KS-Hamiltonian 
martix elements containing one orbital from "A" and another from "B" vanish 
and the Hamiltonian decouples in to two separate parts corresponding to "A" 
and "B" separately. So, the diagonalization, and density calculations can be 
performed separately, isn't it?



mahmoud

 
 

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