| Re: About calculating bulk system with coulomb cutoff method ( No.1 )|
- Date: 2022/09/21 22:08
- Name: T. Ozaki
I think that it would be interesting to apply the coulomb cutoff method for the charged state in bulk system with defect.
However, we have never seriously tested the application yet, and I wonder that no one has tested it based on OpenMX.
The idea might be an alternative technique to methods including https://doi.org/10.1103/PhysRevB.89.195205
| Re: About calculating bulk system with coulomb cutoff method ( No.2 )|
- Date: 2022/11/17 20:51
- Name: Tsubasa Hase <email@example.com>
- Dear Mr T. Ozaki
Thank you for replying my question and sending the paper.
It is very helpful of my research.
I have one more question about coulomb cutoff method.
According to the manual of OpenMX, the binding Energies of core-level calculation using OpenMX is able to be applied to bulk system.
The supercell in final state is charged to +1, so I think it has the same problem as the calculation of charged state in bulk system.
Could you please tell me why it is possible to calculate the binding Energies of core-level of bulk system?