Can SHG with yambo_nl work on one-dimension nano structure?

Questions and doubts about features of non linear optic in Yambo (yamb_nl)

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AmberLee123
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Joined: Sun Jul 26, 2020 7:00 am
Location: Xiamen, Fujian, China

Can SHG with yambo_nl work on one-dimension nano structure?

Post by AmberLee123 » Wed Mar 13, 2024 3:36 am

Hi,

I am trying to apply SHG calculation on one-dimensional nanostructure, but I have not found any literature on that.

For linear optical calculation on one-dimension nanostructure with YAMBO, I found publications about single-wall BN nanotubes(https://doi.org/10.3390/cryst12060870), SiC carbon nanotubes (https://doi.org/10.1088/1402-4896/aca5cf) and graphene nanoribbon on earlier publication(https://doi.org/10.1038/ncomms5253).

I guess the procedure should be the same as a two-dimensional material, like h-BN or MoS2 monolayer. But I need to change the dimension, like the vacuum volume cutoff. Also more vacuum volume might add to the requirements of memory and calculation error.

Has anyone tried that? I appreciate any guidance and tutorial on that!
Sincerely,
Dr. Guoyu Yang
Lecturer
Jimei Univ, School of Science, Digital Fujian Big Data Modeling and Intelligent Computing Institute
185 Yinjiang Rd.,
Jimei District, Xiamen,361021
Fujian, China
E-mail: 201961000100@jmu.edu.cn

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claudio
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Re: Can SHG with yambo_nl work on one-dimension nano structure?

Post by claudio » Wed Mar 13, 2024 2:47 pm

Dear Dr. Guoyu Yang

yes the procedure is the same of 3D materials.
The only difference is that at the end of calculation you have to rescale X2 for the effective dimension of your systems,
see the discussion here:
https://www.yambo-code.eu/wiki/index.ph ... :_2D_or_1D

best
Claudio
Claudio Attaccalite
[CNRS/ Aix-Marseille Université/ CINaM laborarory / TSN department
Campus de Luminy – Case 913
13288 MARSEILLE Cedex 09
web site: http://www.attaccalite.com

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