Dear Kenan,
the Wannier Hamiltonian that you get is a num_wann x num_wann matrix
H_mn(R) which depends on an R vector, which means that the hopping
connects orbital nin unit cell 0 to the orbital m in unit cell R (or
exchange indices n,m, not sure). In a supercell the same matrix would
correspond to connceting primitive cells R' and R'+R (where R' runs over
all 10000 primitive cells in oyur supercell)
Such things are implemented, for instance , in pythTB
http://www.physics.rutgers.edu/pythtb/ package, (which however may be
very slow, but you may look to have an idea)
Also Wanniertools http://www.wanniertools.com/ may be useful.
Regards,
Stepan Tsirkin,
University of Zurich.
P.S. (I think it is a rule of this mailing list to specify your
affiliation )
On 28.01.21 08:07, Kenan Song wrote:
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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