basic question about DFT-NEGF
Date: 2021/07/20 08:52
I read the technical note
After the nonequilibrium charge density is obtained through NEGF, the Hamiltonian is re-calculated through DFT?
I'm confusing about whether only adding potential from charge difference or doing SCF with charge updating in DFT.
Re: basic question about DFT-NEGF
( No.1 )
Date: 2021/07/20 11:00
Since the charge density is obtained via NEGF, the SCF iteration has to be iterated until the convergence.
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