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