deepmodeling / deepmodeling/DeePTB
Request for tutorial: Interfacing DeePTB with TBoptc for finite-temperature optical spectra
- Dominant language
- Python
- Stars
- 122
- Forks
- 36
- PR merge metrics
- No merged PRs in 30d
Description
### Describe Current Status and Possible Solution
Hi everyone,
Could you please provide an official tutorial or example workflow demonstrating how to use 'TBoptc' in combination with the `DeePTB` interface?
I am trying to replicate the methodology outlined in your paper "Deep neural network for phonon-assisted optical spectra of semiconductors at finite temperatures". Having a clear guide on how to pipe the predicted Hamiltonians into the optical property calculators to perform the Williams-Lax ensemble averaging would be incredibly helpful for the community.
Thank you for your excellent work!
### Additional Context
_No response_
Contributor guide
Research direction
No repository file, test, or entry point is named. Start by reading the DeePTB interface and the cited paper alongside TBoptc's workflow; done means an official example that explains passing predicted Hamiltonians to the optical calculators and performing Williams-Lax finite-temperature averaging.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- documentation
- Issue type
- Documentation
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Quiet
- Clarity
- Mostly clear
- Newbie friendliness
- 45/100