Photocurrent calculations

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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neodiplomat
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Joined: Fri Nov 15, 2013 3:44 am

Photocurrent calculations

Post by neodiplomat » Fri Jan 03, 2014 11:10 am

Dear All,

I am very new to YAMBO and the field. I am wondering if there is a method that can be used to calculate photocurrent. In principle, the calculations should take into account the many-body correlation effects (self-energy) within the GW approximation and the electron-photon matrix elements. I do not know if YAMBO is capable to do such calculations perhaps on top of GW calculation to include the effects of electron-photon interaction. Could you please suggest also literature that discuss about this respect.

Thank you very much for your helps,
Suwit
Suwit Suthirakun
IHPC A*STAR Singapore

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Daniele Varsano
Posts: 3816
Joined: Tue Mar 17, 2009 2:23 pm
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Re: Photocurrent calculations

Post by Daniele Varsano » Fri Jan 03, 2014 4:21 pm

Dear Suwit,
Using Yambo you can calculate electron correlation within the GW approximation, and other approximations, see the documentation.
Concerning the electron photon matrix element, if you mean the optical dipoles matrix elements, these are also available. They are not wrote in output, but you can read it using a script available here:
http://www.yambo-code.org/doc/scripts.php

You can also look to this post in the forum.

Hope it helps,
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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