How to generate BSE basis in the EPC luminescence

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)

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jasonhan0710
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Location: China

How to generate BSE basis in the EPC luminescence

Post by jasonhan0710 » Sun Oct 01, 2023 10:50 am

Dear all,

In the tutorial "Exciton-phonon coupling and luminescence https://www.yambo-code.eu/wiki/index.ph ... minescence", there is a detailed instruction about how to calculate the phonon assisted luminescence. However, I am confused about how to generate the BSE basis with "p2y". Shall I do the same process as illustrated in the tutorial "Electron Phonon Coupling https://www.yambo-code.eu/wiki/index.ph ... n_Coupling"? Or is there any special post process should I do to import the QE results to yambo? Thank you!

Best,
Jason
Jason Han

Assistant Professor
Department of Physics
National University of Defense Technology
Hunan, China

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claudio
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Re: How to generate BSE basis in the EPC luminescence

Post by claudio » Tue Oct 03, 2023 8:58 am

Dear Jason

in order to calculate exciton-phonon matrix elements that are then needed for the luminescence you need:
1) first to calculate electron-phonon coupling matrix elements with QuantumEspresso,
as explained in section
https://www.yambo-code.eu/wiki/index.ph ... x_elements

where you find script for the hBN case.
All the procedure is explained in the tutorial on electron-phonon coupling in details

2) calculate on the same k-grid the Bethe-Saltpeter equation for all momentum Q
as explained in section:
https://www.yambo-code.eu/wiki/index.ph ... e_momentum

than follow the tutorial to mix together electron-phonon and exciton in such a way to get luminescence

best regards
Claudio Attaccalite
Claudio Attaccalite
[CNRS/ Aix-Marseille Université/ CINaM laborarory / TSN department
Campus de Luminy – Case 913
13288 MARSEILLE Cedex 09
web site: http://www.attaccalite.com

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