BSEmod

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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WEIW
Posts: 36
Joined: Fri Nov 24, 2017 9:48 am

BSEmod

Post by WEIW » Fri Jan 19, 2024 5:03 am

Dear developers,

I use "BSEmod=resonant" when I calculate Bethe-Salpeter kernel and obtain an optical absorption spectrum, but the output file of diagonalizing a previously calculated Bethe-Salpeter (BS) kernel shows that we use "BSEmod=resonant". How can we solve this problem? And should BSEmod be consistent when calculating kernel and absorption spectra? If not, then how do we choose BSEmod?

Thank you very for your help!

Best,
Liu
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Dr. LIU Hongling
School of Physics, Shandong University
Jinan, CHINA

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Daniele Varsano
Posts: 3816
Joined: Tue Mar 17, 2009 2:23 pm
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Re: BSEmod

Post by Daniele Varsano » Fri Jan 19, 2024 10:52 am

Dear Liu,

BSEmod does not have an effect when building the kernel unless you select the "coupling" option.
The reason why you have retarded BSEmode in the output is explained in the report file:

Code: Select all

[WARNING]Fractional e/h occupations. Retarded BSEmode forced.
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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