How to calculate Local DOS (not PDOS)

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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 ( https://pubs.acs.org/doi/abs/10.1021/acs.nanolett.7b03490 ). 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

Hi,

This kind of LDOS has several definitions: for example, https://doi.org/10.1103/PhysRevB.63.115314 .
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.

Regards,
Naoya Yamaguchi

Re: How to calculate Local DOS (not PDOS) ( No.2 )

Date: 2022/09/15 15:24
Name: T. Ozaki

Hi,

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: https://doi.org/10.1103/PhysRevB.81.115444 was calculated by the way.

Regards,

TO

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