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How to plot exciton wave function in reciprocal space?

Posted: Fri Nov 08, 2019 6:26 am
by Dean
Dear all,
I want to plot exciton wave function in reciprocal space, how to do that?
Thanks in advance.

Re: How to plot exciton wave function in reciprocal space?

Posted: Fri Nov 08, 2019 10:38 am
by Daniele Varsano
Deaer Yimin,
By using ypp, (ypp -a) you can analyze the weight of an exciton.
In the output file o.exc_weights_at* you have the transitions participating in the excitation. The files contain the transitions indicating valence and conduction bands at each k points with its weight, but also (commented) the values for each k point integrated on bands. From there you can plot the exc-wf in reciprocal space.
Some tips:
1) In order to have the transition, the flag WRbsWF should be activated when diagonalizing the BSE
2) weights of the excitonic wavefunction are plots if they are above a threshold. By default, it is 5% of the max weight, but you can change from input by changing MinWeight variable to zero (ypp -a -V all)
3) Exciton closed in energy (degenerates, or nearly degenerate) are grouped, in case you have excitations close in energy if you want to analyze just one exciton set Degen_Step=0.

Best,
Daniele

Re: How to plot exciton wave function in reciprocal space?

Posted: Wed May 06, 2020 1:29 pm
by claudio
Dr. Yimin Ding

there a tutorial on how to plot excitons in reciprocal space using yambopy,
have a look here:

http://www.yambo-code.org/wiki/index.ph ... ocal_space

best
Claudio