[salmon-user:00356] Format of hubbard_param.dat

[Peng Chen]

Dear Salmon developers,

Is the DFT+U ready to be used? What is the format of preparing hubbard_param.dat?

Thanks in advance!

Best Regards,

Peng

[Shunsuke Yamada]

Dear Peng-san,

Thank you for the question. Unfortunately, DFT+U in SALMON is still under development. Sorry for the inconvenience.

山田俊介
Shunsuke Yamada
量子技術基盤研究部門 関西光量子科学研究所
Kansai Institute for Photon Science, National Institutes for Quantum Science and Technology

2025/06/15 9:35、Peng Chen <peng.ch...@gmail.com>のメール:

[Peng Chen]

Dear Shunsuke,

Thanks for the prompt reply! 

Best Regards,

Peng

[Lee, Inho]

Dear Yamada,

I am Inho Lee, a postdoctoral researcher in Los Alamos National Lab.

I would like to ask whether the DFT+U subroutines have already been developed and are ready for testing, or if they are still under development.

If a development version (with DFT+U subroutines) is available, would it be possible for me to test the DFT+U implementation on transition metal systems with 3d orbitals?

Sincerely,

Thank you.

Inho Lee

*****************************************

Inho Lee, Ph.D

Theoretical Division, T-4

Los Alamos National Laboratory

Los Alamos, New Mexico 87545

Email: inholee.at.lanl.gov

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From: Shunsuke Yamada <yamada...@gmail.com>
Sent: Sunday, June 15, 2025 12:37 AM
To: salmo...@salmon-tddft.jp <salmo...@salmon-tddft.jp>
Subject: [EXTERNAL] [salmon-user:00357] Re: Format of hubbard_param.dat

 

[이인호(화학과)]

Dear Salmon developers,

I am Inho Lee, a postdoctoral researcher in Los Alamos National Lab.

I would like to ask whether the DFT+U subroutines have already been developed and are ready for testing, or if they are still under development.

If a development version (with DFT+U subroutines) is available, would it be possible for me to test the DFT+U implementation on transition metal systems with 3d orbitals?

Sincerely,

Thank you.

Inho Lee

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From: Peng Chen <peng.ch...@gmail.com>
Sent: Sunday, June 15, 2025 12:46 AM
To: salmo...@salmon-tddft.jp <salmo...@salmon-tddft.jp>
Subject: [EXTERNAL] [salmon-user:00358] Re: Format of hubbard_param.dat

 

[Yamada Shunsuke]

Dear Lee-san,

Thank you for the question. For DFT+U in SALMON, the GS part is implemented but RT-TDDFT part is still unfinished. The implementation is tentative and not well tested. We would appreciate if you could cooperate with us for testing and debugging the implementation. We would like to send you a separate email for avoiding confusion of other users. Thank you!

Sincerely,

Shunsuke

Shunsuke Yamada

Kansai Institute for Photon Science, QST, Japan

山田俊介

量子科学技術研究開発機構 関西光量子科学研究所

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差出人: 이인호(화학과) <inho...@postech.ac.kr>
送信日時: 2025年6月17日 3:54
宛先: salmo...@salmon-tddft.jp <salmo...@salmon-tddft.jp>
件名: [salmon-user:00362] Re: [EXTERNAL] Re: Format of hubbard_param.dat