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Ipa and tdbse

Posted: Thu Feb 06, 2025 10:42 am
by sohan
Dear Sir,
the attached 2 spectrum are of IPA and TDBSE (no GW) approach on a material.
Sir why am I getting this high peak in TDBSE? is it due to the high excitonic effects of the material?
I have attached both inputs, please suggest any changes if required.
NLbands were 8-11(2valance and 2conduction) , total bands 200 with 16x16x1 k grid

Re: Ipa and tdbse

Posted: Wed Mar 05, 2025 11:43 am
by claudio
Dear Sohan

excitonic effects are usually in part compensated by the GW correction to the gap,
try to include a scissor operator in your calculation or calculate the quasi-particle bandstructure in GoWo
and see if the result is more reasonable

best
Claudio