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how to get the exciton kinetic and potetial energy

Posted: Wed Sep 18, 2013 10:11 am
by xixi
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

Re: how to get the exciton kinetic and potetial energy

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