G=0 term in BSE kernel

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

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ramiroflores
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Joined: Fri Jun 07, 2024 4:14 am

G=0 term in BSE kernel

Post by ramiroflores » Fri Jun 07, 2024 8:25 am

Hello,

When momentum cancels, the G=0 term in the electron-hole exchange integral is eliminated for BSE calculations. However, this terminology is important for studying vertical and horizontal separation. I'm wondering if it's possible to add the term G=0?

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Daniele Varsano
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Re: G=0 term in BSE kernel

Post by Daniele Varsano » Fri Jun 07, 2024 9:50 am

Dear ramiroflores ,

please add your name and affiliation in your posts. This is a rule of the forum. You can do once for all by filling the signature in your user profile.

You can include the G=0 term in the exchange by setting:

Code: Select all

Lkind="full" 
in the BSE input file.

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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