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
Polaron calculation in 2d materials
Moderator: stiwari
-
Taifeng Liu
- Posts: 4
- Joined: Fri Sep 20, 2024 8:21 am
- Affiliation: Henan University
Re: Polaron calculation in 2d materials
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
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
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
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