[Wannier] Expanding wannier Hamiltonian of the unit cell to that of the supercell

Kenan Song kenan.song at kaust.edu.sa
Thu Jan 28 08:07:49 CET 2021


Dear All,

I extracted the wannier Hamiltonian for a 2D system after the
wannierization is done. Now, I want to expand this wannier Hamiltonian to
that for the supercell (e.g. 100 by 100) of the original 2D system.

Can I just copy the wannier Hamiltonian of the original 2D system and paste
it onto the diagonal part in the supercell Hamiltonian matrix 10000 times?

If so, would anyone please tell me how to deal with the off-diagonal part
in the supercell Hamiltonian matrix?

Would anyone please tell me how to account the hopping between different
atoms in different neighbour unit cells?

Would anyone please recommend some solutions or reference papers,
discussing the expansion of the wannier Hamiltonian?

Thank you all very much in advance.

Kind regards,

Kenan Song

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