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How to calculate Local DOS (not PDOS)
Date: 2022/09/09 09:36
Name: IK

I want to reproduce Local DOS in this paper ( ).
Is there such a feature in OpenMX? If not, how can we implement?
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Re: How to calculate Local DOS (not PDOS) ( No.1 )
Date: 2022/09/09 15:12
Name: Naoya Yamaguchi


This kind of LDOS has several definitions: for example, .
However, a common feature is that the LDOS can be obtained from the eigenvalues and Kohn-Sham orbitals, although the definition is different.
Therefore, you can get the LDOS according to Eq. 1 in the paper you suggested from the eigenvalues and MOs in the OpenMX.

Naoya Yamaguchi
Re: How to calculate Local DOS (not PDOS) ( No.2 )
Date: 2022/09/15 15:24
Name: T. Ozaki


By summing all the contributions of PDOS in each layer, one can calculate the PDOS (equivalently LDOS) resolved to layer.
The data of Fig. 8 in a paper: was calculated by the way.



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