spin-orbit interaction

Concerns issues with computing quasiparticle corrections to the DFT eigenvalues - i.e., the self-energy within the GW approximation (-g n), or considering the Hartree-Fock exchange only (-x)

Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano

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niloufar
Posts: 34
Joined: Thu Oct 08, 2020 3:53 pm

spin-orbit interaction

Post by niloufar » Thu Apr 29, 2021 9:08 am

Hello dear developers,
I have a question about considering the spin-orbit interaction in Yambo. As far as I got from wiki website, we just need to add it to our DFT calculation. Is is true? I mean, I did my scf and nscf calculation with this effect in QE. Now, do I need to add anything in my Yambo inputs? or that was enough?

Thanks alot,
Niloufar Dezashibi
Physics and Energy Engineering Department
Amirkabir University of Technology
Tehran, Iran
niloufardezashib@aut.ac.ir
nilo.dezashibi@gmail.com

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Daniele Varsano
Posts: 3773
Joined: Tue Mar 17, 2009 2:23 pm
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Re: spin-orbit interaction

Post by Daniele Varsano » Thu Apr 29, 2021 10:48 am

Dear Niloufar,
yes, as you say, you need to do a spinorial calculation in QE (ie using relativistic pseudo potential, lspinorb, noncolin).
Next yambo will be aware of that and will perform GW and BSE calculation in spinorial form.

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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