[salmon-user:00371] Different method in 2D thin film

[宁 雅恬]

Dear Salmon developers,

    I would like to begin by expressing my appreciation for your previous assistance.

     Following the link you provided, I identified a pertinent paper (PRB 103, 155426 (2021)) titled "Determining the optimum thickness for high harmonic generation from nanoscale thin films: An ab initio computational study".

    I am particularly interested in the single-scale Maxwell-TDDFT method described therein, due to its applicability to thinner films. Could you advise whether any tutorials or computational examples are available for implementing this specific methodology?

  

Sincerely,

yatian NING

[Yamada Shunsuke]

Dear Dr. Yatian Ning,

Thank you for your interest in the single-scale Maxwell-TDDFT method!

This method is developed for unified description of microscopic surface structure and light propagation effects.

https://doi.org/10.1103/PhysRevB.98.245147

However, this method is "overkill" for many cases despite it is bit numerically unstable. For most 2D thin films (thickness < 5 nm), the 2D Maxwell-TDDFT (2D approximation) method may be appropriate and is numerically stable.

For example:

https://github.com/SALMON-TDDFT/SALMON-inputs/tree/master/inputfiles/AHashmi2022_PhysRevB105_115403

For thicker films (thickness > 5 nm), the multiscale Maxwell-TDDFT method may be appropriate.

As a reference, I attached an input file (input.dat) of a single-scale Maxwell-TDDFT calculation for Si film used in the following paper:

https://github.com/SALMON-TDDFT/SALMON-inputs/tree/master/inputfiles/SYamada2025_PhysRevB111_075105

Sincerely,

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: 宁 雅恬 <ytni...@outlook.com>
送信日時: 2025年7月17日 15:22
宛先: salmo...@salmon-tddft.jp <salmo...@salmon-tddft.jp>
件名: [salmon-user:00371] Different method in 2D thin film

 

[宁 雅恬]

Thank you very much for your help!

yatian Ning

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发件人: Yamada Shunsuke <yamada....@qst.go.jp>
发送时间: 2025年7月17日 15:03
收件人: salmo...@salmon-tddft.jp <salmo...@salmon-tddft.jp>
主题: [salmon-user:00372] Re: Different method in 2D thin film