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Real-space position operator matrix elements between different cell

Open ryotaono10 opened this issue 1 year ago • 0 comments

Dear Wannier.jl developers,

I am trying to obtain real-space position operator matrix elements between the WFs of different cells, e.g. <0n|r|Rm>. I checked position_op, but it seems it does only within the home unit cell <0n|r|0m>. Is it possible to obtain <0n|r|Rm> by this function? If it is not implemented yet, it would be not so difficult as it simply needs to shift the Wannier functions and compute position_op. This would be very useful to have it. For example, I needed to use very dense k-points to obtain reasonable position matrix in wannier90 because of the formula it uses (derivative on k-mesh). Also, if there is a way to control density of real-space mesh of WFs, I think it would be great.

Best regards, Ryota

ryotaono10 avatar Feb 22 '24 04:02 ryotaono10