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How to calculate  the bands only near the Fermi level?
Date: 2023/02/27 23:56
Name: wxkao   <ss87875987@gmail.com>

Hi, author:

I have a question about calculating band structure of large systems. When there are lots of atoms in the system, there will be lots of bands as well. However, I am only interested in the bands near the Fermi level, because calculating too many bands may take too much time and most of them are not relevant to me. Is there a way to control the number of bands above Fermi level in your software? I know that quantumatk has a parameter called band_above_Fermi for this purpose.

Thank you for your help.

wxkao
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Re: How to calculate  the bands only near the Fermi level? ( No.1 )
Date: 2023/04/12 09:30
Name: T. Ozaki

Hi,

The OpenMX Ver. 3.9 does not support such a functionality.

One way to do that is to use the shift-invert and Lanczos techniques as discussed in
https://doi.org/10.1103/PhysRevB.105.125127

Also, the method discussed in https://doi.org/10.1103/PhysRevB.82.075131 can be used.

Regards,

TO
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