 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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| Re: calculation of hopping ( No.5 ) |
- Date: 2021/10/29 19:32
- Name: maedeh <maedehmashhadbani@yahoo.com>
- thanks
i have another question what is global index, local index and Rn in overlap and KS matrix?
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calculation of hopping