deepmodeling / deepmodeling/DeePTB

Request for tutorial: Interfacing DeePTB with TBoptc for finite-temperature optical spectra

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Python
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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

Open the contributing 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

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