Off-diagonal matrix elements of the self energy

Run-time issues concerning Yambo that are not covered in the above forums.

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Quxiao
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Joined: Fri Mar 26, 2021 11:27 am

Off-diagonal matrix elements of the self energy

Post by Quxiao » Fri Sep 02, 2022 4:33 am

Dear all,
Can Yambo consider the self-energy interaction of off-diagonal matrix elements between the bands during the GW calculation?

Thanks,
Quxiao in BIT,calculate the exciton

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Daniele Varsano
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Re: Off-diagonal matrix elements of the self energy

Post by Daniele Varsano » Fri Sep 09, 2022 8:46 am

Dear Quxiao,

a full self-consistent calculation ie considering off diagonal elements of the self-energy can be done at COHSEX level using the yambo_sc executable.

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/

Quxiao
Posts: 96
Joined: Fri Mar 26, 2021 11:27 am

Re: Off-diagonal matrix elements of the self energy

Post by Quxiao » Wed Sep 14, 2022 5:31 am

Daniele Varsano wrote: Fri Sep 09, 2022 8:46 am Dear Quxiao,

a full self-consistent calculation ie considering off diagonal elements of the self-energy can be done at COHSEX level using the yambo_sc executable.

Best,
Daniele
Dear Daniele,
Thank you very much for your reply. In this case, can we use the same command for band calculation ? Such as 'yambo_sc -p p -g n -V par'

Thanks and Regards,
Quxiao in BIT,calculate the exciton

nilesh12
Posts: 4
Joined: Sun Feb 18, 2024 4:31 pm

Re: Off-diagonal matrix elements of the self energy

Post by nilesh12 » Tue Mar 05, 2024 12:47 pm

Dear all,
I am trying to perform Off-diagonal matrix elements calculation. In the input file, I defined the self-consistent model "COH+SEX+HARTREE". I am getting an error
Self-Consistent COH+SEX+HARTRE
[WARNING] HXC collisions not found. Potential is computed on the fly.

Please help me regarding this.

Thank you
Nilesh Kumar
University of Ostrava

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Daniele Varsano
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Re: Off-diagonal matrix elements of the self energy

Post by Daniele Varsano » Thu Mar 07, 2024 9:41 am

Dear Nilesh,
this is a harmless warning, it is just a warning that collisions matrix elements have not been previously calculated and stored and are then computed on the fly.

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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