BSE exchange term

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

BSE exchange term

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

Hello,

In a BSE calculation, is setting BSENGexx = 0 the same as turning off the exchange part of electron-hole interaction? i.e V=0. Or is it necessary to do something else to do that. Thank you a lot.

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 exchange term

Post by Daniele Varsano » Mon Aug 29, 2022 6:02 pm

Dear Bruno,

BSENGexx = 0 eV
will turn off the exchange interaction (ie triplet excitation).

I suggest you use "0 eV" instead of "0 RL", as yambo by default will close shells of Gvectors, it could include the G=0 vector.

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 exchange term

Post by Bruno » Mon Aug 29, 2022 6:49 pm

Hello,

Thank you very much for the fast reply!

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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