Dear Developers,
I would like to calculate GW+BSE optical spectrum for a magnetic system. I don't find any tutorials for spin polarized system. I would like to know what are the changes in command line (to calculate GW+BSE) to be taken care, when one goes from non-magnetic to magnetic structure. Any help will be highly appreciated.
Regards,
Is it possible to calculate GW+BSE spectrum for magnetic system
Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano, Conor Hogan
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Bramhachari Khamari
- Posts: 96
- Joined: Wed Oct 23, 2019 5:52 am
Is it possible to calculate GW+BSE spectrum for magnetic system
Bramhachari Khamari
Post Doctoral Fellow
Department of Physics
IIT Kanpur, India.
Post Doctoral Fellow
Department of Physics
IIT Kanpur, India.
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Daniele Varsano
- Posts: 3824
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: Is it possible to calculate GW+BSE spectrum for magnetic system
Dear Bramhachari,
you can perform calculations for both collinear and non collinear (spinors in presence of spin-orbit coupling) spin configuration.
You just need to do your ground state calculation accordingly and then yambo (p2y) will recognize the spin structure, next proceed as usual for GW and BSE calculations.
Best,
Daniele
you can perform calculations for both collinear and non collinear (spinors in presence of spin-orbit coupling) spin configuration.
You just need to do your ground state calculation accordingly and then yambo (p2y) will recognize the spin structure, next proceed as usual for GW and BSE calculations.
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/
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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Bramhachari Khamari
- Posts: 96
- Joined: Wed Oct 23, 2019 5:52 am
Re: Is it possible to calculate GW+BSE spectrum for magnetic system
Dear Sir,
Thanks a lot for the quick reply. I will do the calculation and communicate if I face any problem.
Regards,
Thanks a lot for the quick reply. I will do the calculation and communicate if I face any problem.
Regards,
Bramhachari Khamari
Post Doctoral Fellow
Department of Physics
IIT Kanpur, India.
Post Doctoral Fellow
Department of Physics
IIT Kanpur, India.