[salmon-user:00360] An error occurred in the TDDFT calculation of monolayer MOS2

[宁 雅恬]

Dear Salmon developers，

       I attempted to calculate the high-order harmonic spectrum of monolayer MoS2, setting the electric field direction along the X direction. However, I found that the obtained data did not generate a response and the high-order harmonic spectrum could not be obtained. Also, when I was conducting Maxwell+TDDFT calculations, I wondered whether 2D calculations should be used（trans_longi :2d' / 2D maxwell-TDDFT (2D approximation) method

   There are my inputfiles and dates.

[Shunsuke Yamada]

Dear Ning-san,

I think your data seems to be natural. Because the thickness of the material is very tiny, the reflected field should be very small and transmitted field should be almost equivalent to the incident field. HHG spectra may be found in ***_pulse.data file.

For monolayer TMDCs, usual TDDFT (theory=’tddft_pulse') or 2D Maxwell-TDDFT (theory=’tddft_pulse’ and trans_longi=‘2d') is appropriate. The choice of the method depends on your purpose. If you just want to calculate the HHG spectra, I recommend usual TDDFT.

For reference, I attached an example input file for the 2D Maxwell-TDDFT method by Dr. Hashmi:

Sincerely,

Shunsuke

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

2025/06/16 13:29、宁 雅恬 <ytni...@outlook.com>のメール:

Dear Salmon developers，

       I attempted to calculate the high-order harmonic spectrum of monolayer MoS2, setting the electric field direction along the X direction. However, I found that the obtained data did not generate a response and the high-order harmonic spectrum could not be obtained. Also, when I was conducting Maxwell+TDDFT calculations, I wondered whether 2D calculations should be used（trans_longi :2d' / 2D maxwell-TDDFT (2D approximation) method

   There are my inputfiles and dates.

<Electric.png><Maxwell_date.png><Mo2S4_rt.inp><Mo2S4_rt_multiscale.inp>

[宁 雅恬]

Dear Yamada，

      Thank you for your prompt reply.

Sincerely,

Yatian Ning

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发件人: Shunsuke Yamada <yamada...@gmail.com>
发送时间: 2025年6月16日 19:52
收件人: salmo...@salmon-tddft.jp <salmo...@salmon-tddft.jp>
主题: [salmon-user:00361] Re: An error occurred in the TDDFT calculation of monolayer MOS2