Questions regarding the DMFT implementation in TB2J

[Neeraj Dhauni]

Dear TB2J developers,

I have been exploring the DMFT-related modules in TB2J (dmft_model.py and exchange_dmft.py) and would like to better understand the intended workflow and the implementation's current capabilities.

From the source code, it appears that TB2J uses an externally computed DMFT self-energy Σ(iωₙ) to construct the interacting Green's function and subsequently evaluate magnetic exchange interactions. I would appreciate clarification on the following points:

1. Which DMFT packages and self-energy formats are currently supported by TB2J-DMFT?
2. Is there any documentation or example workflow available for performing exchange calculations using DMFT-derived self-energies?
3. Are spin–orbit coupling (SOC) and non-collinear magnetic calculations supported within the DMFT framework?
4. Has the DMFT functionality been tested with common DMFT packages such as TRIQS, Dcore, EDMFTF, ComDMFT, or others?

Any references, examples, or guidance on the recommended workflow would be very helpful.

Thank you for your time and for developing TB2J.

Best regards,

Neeraj

[Xu He]

Hello Neeraj, 

The DMFT-related features are currently unavailable. It is in an early stage and under heavy development, examples, tests, and documentation are not yet available. 

The first DMT package to be supported is DFTwDMFT, but more will follow in the future.  SOC will be supported too. 

Best regards, 

HeXu

--
You received this message because you are subscribed to the Google Groups "TB2J" group.
To unsubscribe from this group and stop receiving emails from it, send an email to tb2j+uns...@googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/tb2j/CA%2Bbr4Rq%3DAU6yLgZ9FzCW-CvK65qMay3P0Dnhbof4N3KzHSm7gA%40mail.gmail.com.
For more options, visit https://groups.google.com/d/optout.