BSE vs IP onset alignment

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Bruno
Posts: 72
Joined: Tue Dec 08, 2020 11:16 am

BSE vs IP onset alignment

Post by Bruno » Mon Aug 22, 2022 9:47 am

Hello,

Assuming that I run a BSE calculation, the eps output file will contain both the BSE curve(2nd and 3rd column) and IP curve(4th and 5th column). Are these two curves aligned by default regarding the band-to-band transition? Or in other words, is the IP plot already compensating the redshift coming from the BSE calculation. If not, what is the best way to align them within yambo?

Regards,
MSc. Bruno Cucco
PhD Candidate
CNRS Institut des Sciences Chimiques de Rennes, France
Université de Rennes 1
https://iscr.univ-rennes1.fr
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Daniele Varsano
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Re: BSE vs IP onset alignment

Post by Daniele Varsano » Mon Aug 29, 2022 8:37 am

Dear Bruno,

yes, both the BSE and IP are calculated using the same energies, ie the QP energies you provide in input either as read by the database or by scissor/stretching operator.

Best,

Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
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Bruno
Posts: 72
Joined: Tue Dec 08, 2020 11:16 am

Re: BSE vs IP onset alignment

Post by Bruno » Mon Aug 29, 2022 5:27 pm

Hello,

Thank you very much!

Regards,
MSc. Bruno Cucco
PhD Candidate
CNRS Institut des Sciences Chimiques de Rennes, France
Université de Rennes 1
https://iscr.univ-rennes1.fr
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