how to calculated exchange interactions using DFT

[Tulshidas Darvade]

Hello everyone

I want to calculate exchange interactions using DFT.

Please guide regarding this

Thank you

[gabo...@gmail.com]

TB2J [1] seems to be a popular choice because it can generate input files for VAMPIRE.  It has it own forum at [2] for asking questions.

The Quantum Espresso (QE) DFT program has a Green's approach at [3] or broken symmetry method described at [4].

For other DFT programs (such as VASP, WIEN2k, Elk, SIESTA, FPLO, ...), you would have to look online to see if they have any examples for them.

[1] https://tb2j.readthedocs.io/en/latest/src/tutorial.html

[2] https://tb2j.readthedocs.io/en/latest/src/faq.html#how-can-i-ask-questions-or-report-bugs

[3] https://github.com/dkorotin/exchanges

[4] https://mattermodeling.stackexchange.com/questions/4679/how-can-i-calculate-the-j-value-in-an-antiferromagnetic-material

Kind Regards,

Gavin

VAMPIRE user