I need to find the low energy model Hamiltonian for a material (semimetal). I heard that this is possible by using Wannier90 clubbed with VASP or QE. It would be very helpful for me if someone tell me the step-by-step procedure to do this.
Thanks.
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
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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.
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