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basic question about DFT-NEGF
Date: 2021/07/20 08:52
Name: RK

I read the technical note https://t-ozaki.issp.u-tokyo.ac.jp/ISS18/slides-1st/7-NEGF-Ozaki.pdf

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.
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Re: basic question about DFT-NEGF ( No.1 )
Date: 2021/07/20 11:00
Name: T. Ozaki

Hi,

Since the charge density is obtained via NEGF, the SCF iteration has to be iterated until the convergence.

Regards,

TO
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