QP energy

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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fatimazahra
Posts: 52
Joined: Mon Oct 28, 2013 10:15 am

QP energy

Post by fatimazahra » Mon Jan 27, 2014 9:04 pm

Hi
I want to calculate binding energy which defined as the difference between excitation energy and the QP energy. But, I don't know how to find QP energy by yambo
Thank you in advance
Fatima Ezzahra Ramadan
PhD student
LPHE-Simulation-Modeling,Université Mohammed 5 Agdal Rabat Morocco
f.ramadan88@gmail.com
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Daniele Varsano
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Re: QP energy

Post by Daniele Varsano » Mon Jan 27, 2014 9:26 pm

Dear Fatima,
binding energy is defined as difference between QP electronic gap and excitation energies. You can calculate it by performing a GW calculation for obtaining the QP gap and a Bethe-Salpeter calculation for the excitation energy. There are tutorials that explain how to calculate both.

Regards,
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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fatimazahra
Posts: 52
Joined: Mon Oct 28, 2013 10:15 am

Re: QP energy

Post by fatimazahra » Mon Jan 27, 2014 10:05 pm

Dr Daniele
Thank you so much for helping me.
Fatima Ezzahra Ramadan
PhD student
LPHE-Simulation-Modeling,Université Mohammed 5 Agdal Rabat Morocco
f.ramadan88@gmail.com
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