Mulliken population analysis_overlap matrix in openmx

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Mulliken population analysis_overlap matrix in openmx

Date: 2024/11/12 04:03
Name: Amina <aminacharef60@gmail.com>: Dear professor,

I am currently using OpenMX 3.9 to analyze charge transfer between a molecule and a nanomaterial through physisorption, and I have a question about the implementation of Mulliken population analysis in the software.

In the OpenMX documentation, it is mentioned that Mulliken charges are calculated based on the density matrix. However, it is not clear whether the overlap matrix is explicitly considered in the calculation of partial atomic charges.

Could you please clarify:
Does the Mulliken population analysis in OpenMX include contributions from the overlap matrix, or is it based solely on the diagonal elements of the density matrix?

Thank you very much for your assistance.

Best regards,
Amina.

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Re: Mulliken population analysis_overlap matrix in openmx ( No.1 )

Date: 2024/11/12 12:54
Name: Naoya Yamaguchi

Hi,

Please refer to the following technical note.
https://www.openmx-square.org/tech_notes/tech9-1_0.pdf

Regards,
Naoya Yamaguchi

Re: Mulliken population analysis_overlap matrix in openmx ( No.2 )

Date: 2024/12/31 18:34
Name: Amina <aminacharef60@gmail.com>

Dear Professor,

Thank you very much for the technical note; I found it very helpful and got my answer.

I am currently exploring the calculation of partial atomic charges using Mulliken population analysis. As you know, Mulliken analysis partitions the total electronic charge of a system into contributions from atoms and bonds.

In the Crystal software, this method allows for analyzing bond populations for a specific atom ‘A’ with respect to its first three neighbors as a default setting.

I would like to know if OpenMX provides a similar feature to calculate bond populations for a specific number of neighboring atoms (e.g., the first three neighbors)?

Thank you very much for your time and help.

Best regards,
Amina

Re: Mulliken population analysis_overlap matrix in openmx ( No.3 )

Date: 2024/12/31 21:42
Name: Naoya Yamaguchi

Dear Amina,

For the Mulliken charge analysis, please see:
https://www.openmx-square.org/openmx_man3.9/node95.html

Regards,
Naoya Yamaguchi

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