[salmon-user:00295] multi-scale calculation

[河合 涼太郎]

Dear Salmon developers and users,

 I am now trying to do a multi-scale calculation. However, after reading some papers, I still have some questions about multiscale calculations. I want to perform a multiscale calculation for a single layer of graphene with the layers 10 A apart. Are the following conditions correct?

 

In the ground state, the graphene layers are 10 A apart in the x direction.

In the multiscale calculation, nx_m=1,hx_m=10.0d0

 

And if I set it to hx_m=50.0d0, am I right in thinking that there are 5 layers of this graphene?

 

Best regards,

 

Kawai Ryotaro

Graduate student, Tohoku university

 

[Yamada Shunsuke]

Dear Kawai-san,

 

Sorry for the late reply and thank you very much for using SALMON.

In the multi-scale Maxwell-TDDFT method, hx_m is the width of the macroscopic grid for the Maxwell equations. If you set as hx_m=50, it just means that the Maxwell equations are solved on the grid with 50Å width.

 

Here, “nx_m” is the number of grid points corresponding to the material. If you specify as the atomic structure contains only a single graphene layer in vacuum, for example, nx_m=5 means 5 layers of graphene.

 

Maybe this is bit different from the system you desired. Pls check the formalism of the multiscale method.

http://salmon-tddft.jp/download/Tutorial2018/exercise4-2_MS_for_web.pdf

 

Sincerely,

Shunsuke Yamada

 

差出人: 河合 涼太郎 <rydber...@outlook.jp>
日付: 火曜日, 2024年3月26日 17:53
宛先: salmo...@salmon-tddft.jp <salmo...@salmon-tddft.jp>
件名: [salmon-user:00295] multi-scale calculation

[河合 涼太郎]

Dear Yamada-san,

 Thank you very much for your advice .... I will try a little trial and error.

Best Regards,

Kawai Ryotaro

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差出人: Yamada Shunsuke <yamada....@qst.go.jp>
送信日時: 2024年4月1日 14:55
宛先: salmo...@salmon-tddft.jp <salmo...@salmon-tddft.jp>
件名: [salmon-user:00297] Re: multi-scale calculation