Remove one band from for BSE kernel and dielectric constant calculation

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

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Shimin
Posts: 7
Joined: Fri Dec 18, 2020 6:03 am

Remove one band from for BSE kernel and dielectric constant calculation

Post by Shimin » Fri Feb 18, 2022 12:51 am

Dear Yambo team,

Is there anyway i can remove one band from the summation of calculation (Both BSE and
for example for BSE kernel, i have
% BSEBands
100 | 180 | # [BSK] Bands range
%n
then i find out an unrealistic band 148, and want to remove the contribution of this specific band.

For BSE kernel building since it is a matrix of Nv*Nc*Nbz size. What i mean remove would be setting all the c=148 matrix element to be zero.

For Dielectric matrix part it would be removing one term in the summation of band.
Shimin Zhang
PhD student in Material Science& Engineering
University of Wisconsin, Madison

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Daniele Varsano
Posts: 3773
Joined: Tue Mar 17, 2009 2:23 pm
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Re: Remove one band from for BSE kernel and dielectric constant calculation

Post by Daniele Varsano » Fri Feb 18, 2022 7:11 am

Dear Shimin,

it cannot be done by input file, and it would not be straightforward to modify the code for this,
however, I would suggest investigating why you have an unrealistic band rather than removing it.

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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