Lumen forum

Dear developers,
I used exactly the same computational parameters for both the BSE calculation and shift current calculation of the material.
However, the peak positions of the plotted absorption spectrum and shift current spectrum do not correspond to each other.
I would like to figure out the specific reasons for this inconsistency.
Looking forward to your reply, thanks!
xiaomeng

Dear xiaomeng

did you use the same approximations for BSE and shift-current?

You also have to consider that in the shift-current resposne there are addition peaks due to the one or two-phonon
resonances that are not present in the linear response.

I advice you to test on a simple case like h-BN monolayer and then move to more complicated systems.

let me know
best
Claudio