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
Ipa and tdbse
Moderators: Davide Sangalli, claudio, myrta gruning
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sohan
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Ipa and tdbse
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Sohan
M.Sc. (Physics)
Central University of Punjab, India
M.Sc. (Physics)
Central University of Punjab, India
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claudio
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Re: Ipa and tdbse
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
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
Claudio Attaccalite
[CNRS/ Aix-Marseille Université/ CINaM laborarory / TSN department
Campus de Luminy – Case 913
13288 MARSEILLE Cedex 09
web site: http://www.attaccalite.com
[CNRS/ Aix-Marseille Université/ CINaM laborarory / TSN department
Campus de Luminy – Case 913
13288 MARSEILLE Cedex 09
web site: http://www.attaccalite.com