How to get low energy model Hamiltonian of a material from DFT calculation?

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Behnam Farid

There are a variety of methods, one of which is a 'down-folding' method, pioneered by Andersen and collaborators [1].

[1] https://www2.fkf.mpg.de/andersen/Taipei/TaipeiPDF.pdf

Jhon W. González

You can check out the Wannier90 website, they have several tutorials where they describe step by step how to obtain and analyze such Hamiltonian.

The most important step is to know (from projected density states or band structure) which orbitals are involved in the bands near the Fermi level.