BSE stop

Deals with issues related to computation of optical spectra in reciprocal space: RPA, TDDFT, local field effects.

Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano, Conor Hogan

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Daniele Varsano
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Re: BSE stop

Post by Daniele Varsano » Fri Nov 26, 2021 9:51 am

Dear Pushpendra,
I do not know why there is no transition from the fully filled bands to partially filled bands or partially filled bands to empty bands
All these transitions are taken into account, but you need at least one completely filled and completely empty band to build the BSE matrix, in order to include all the metallic bands.

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Also is there any tag in Yambo to include the Drude term (the intraband term)?
You can include it in an empirical way using the input variable:

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DrudeWBS=(omegap, lifetime)
where you have to assign manually the Drude plasmon and its lifetime. These are empirical and you need to extract from the literature (either experiments or theoretical values).

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/

pyadav
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Joined: Thu Nov 26, 2020 2:56 pm
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Re: BSE stop

Post by pyadav » Fri Nov 26, 2021 10:12 pm

Dear Daniele,

Thank you for the reply and the clarifications. It's really helpful to understand the raised problems.

Wishes
Pushpendra
Pushpendra Yadav
Ph.D. Research Scholar
Quantum Transport and Theory Group
Department of Physics
Indian Instittute of Technology Kanpur, India.

https://sites.google.com/site/amitkag1/

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