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calculation of hopping
Date: 2021/10/05 17:09
Name: maedeh   <maedehmashhadbani@yahoo.com>

hi everyone
I want to calculate hopping parameter from scfout file from NEGF calculation there is KS hamiltionan and overlap matrix does it possible to calculate hopping parameter from these matrices?
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Re: calculation of hopping ( No.1 )
Date: 2021/10/17 21:59
Name: T. Ozaki  <t-ozaki@issp.u-tokyo.ac.jp>

Hi,

Yes, it is possible to extract the KS hamiltonian and overlap matrices from the scfout file.
Those for the lead parts can be obtained from the scfout file for the lead calculations.

Regards,

TO

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Re: calculation of hopping ( No.2 )
Date: 2021/10/18 23:35
Name: maedeh  <maedehmashhadbani@yahoo.com>

do I have to use wannier function? or there is a direct calculation? KS hamiltonia isn't tight binding hamiltonan
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Re: calculation of hopping ( No.3 )
Date: 2021/10/18 23:51
Name: maedeh  <maedehmashhadbani@yahoo.com>

do I have to use wannier function? or there is a direct calculation? there isn't any relation between KS hamiltonian and overlap matrix and tightbinding parameters
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Re: calculation of hopping ( No.4 )
Date: 2021/10/19 15:02
Name: T. Ozaki

Hi,

As you know, the scfout file contains the KS hamiltonian and overlap matrices.
From those information, you can consruct a generalized TB model with overlap,
which is not an orthogonal TB model like one derived from Wannier functions.

Regards,

TO
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