How to plot exciton wave function in reciprocal space?

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How to plot exciton wave function in reciprocal space?

Postby Dean » Fri Nov 08, 2019 6:26 am

Dear all,
I want to plot exciton wave function in reciprocal space, how to do that?
Thanks in advance.
Dr. Yimin Ding
Soochow University, China.
Dean
 
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Joined: Thu Oct 10, 2019 7:03 am

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

Postby Daniele Varsano » Fri Nov 08, 2019 10:38 am

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
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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