Inquiry on External Electric Field Capabilities in OpenMX |
- Date: 2024/07/10 11:30
- Name: Yang Zhong
<yzhong@fudan.edu.cn>
Dear OpenMX Development Team,
I hope this message finds you well. I am writing to inquire about the current capabilities of OpenMX concerning the application of external electric fields to bulk materials. Specifically, my interest lies in whether OpenMX supports the method detailed in the following publication:
Yamaguchi, N. & Ishii, F. "First-principles LCPAO approach for insulators under finite electric fields with forces." Computer Physics Communications 280 (2022). https://doi.org/10.1016/j.cpc.2022.108487
The method outlined in this paper employs a Berry phase-based approach to simulate insulators under finite electric fields, including the calculation of forces. From my understanding, it appears that the latest version of OpenMX only supports external electric fields for non-periodic systems such as molecules.
Kindly let me know if OpenMX has been updated to include these functionalities or if there are any planned developments in this direction. Your insights would greatly assist our research efforts.
Looking forward to your response.
Best regards,
Yang Zhong
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