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Polaron calculation in 2d materials
Posted: Tue Mar 18, 2025 7:10 pm
by pkarna
Hello,
I am writing to ask if we can calculate polarons in 2d materials using the current framework.
Is there any tutorial for that.
Thanks in advance.
Pravin Karna
Re: Polaron calculation in 2d materials
Posted: Wed Mar 19, 2025 7:41 am
by Taifeng Liu
Hi Pravin Karna，
Although i did't do calculation of polarons in 2D materials, I am sure it can be done using current framwork. As there is a paper published by the developers https://www.nature.com/articles/s41567-023-01953-4. You can read the Computational Methods in this paper. Except using the bulk model, a slab is used to simulate the 2D materials. The rest of the polarons calculations may be the same as in the bulk. Hope this is helpfull.
Cheers
taifeng
Re: Polaron calculation in 2d materials
Posted: Sat Mar 22, 2025 5:21 am
by Shashi
Hi Pravin,
You can use EPW for 2D-polarons. The tutorials are uploaded at this link
https://epw2024.oden.utexas.edu/74-schedule
Please look at Friday tutorial WEL 1.316.
Regards,
Shashi