how to get the exciton kinetic and potetial energy

Deals with issues related to computation of optical spectra in reciprocal space: RPA, TDDFT, local field effects.

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xixi
Posts: 30
Joined: Tue Mar 24, 2009 1:08 pm

how to get the exciton kinetic and potetial energy

Post by xixi » Wed Sep 18, 2013 10:11 am

Dear Developers;

Is it possible to pull out the exiton kinetic and potential energy from a BSE calculation,
(mean the hamiltonian's T and V part).
form the l_opt_xxx files, seems the code didn't output this energy components


Thanks

SSC
SUTD
Singapore

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Daniele Varsano
Posts: 4231
Joined: Tue Mar 17, 2009 2:23 pm
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Re: how to get the exciton kinetic and potetial energy

Post by Daniele Varsano » Wed Sep 18, 2013 10:28 pm

Dear Xixi,
the Bethe-Salpter equation is meant for calculating a response function, and not a total energy.
The solution of the BSE gives you the poles of the response function, ie the excitations of the system. Have a look to the lecture notes available in the yambo web page and to the documentation to look on how it is implemented.
May be I have not understood properly you question, in this case, try to explain with more details.
Cheers,
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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