Exciton in reciprocal space

Anything regarding the post-processing utility (e.g. excitonic wavefunction analysis) is dealt with in this forum.

Moderators: Davide Sangalli, andrea marini, Daniele Varsano

Post Reply
User avatar
jasonhan0710
Posts: 58
Joined: Wed Dec 23, 2020 6:48 am
Location: China

Exciton in reciprocal space

Post by jasonhan0710 » Wed Oct 12, 2022 4:55 pm

Dear developers,

I have plotted the exciton wave functions (WFs) in real space using 'ypp -e w'. Is there any way to get the excitonic WFs in reciprocal space? Does the WFs equal with the exciton weights mapped in a 2D BZ?

Best
Jason
Jason Han

Assistant Professor
Department of Physics
National University of Defense Technology
Hunan, China

User avatar
Daniele Varsano
Posts: 3773
Joined: Tue Mar 17, 2009 2:23 pm
Contact:

Re: Exciton in reciprocal space

Post by Daniele Varsano » Fri Oct 14, 2022 3:11 pm

Dear Jason,
yes, you need to look the exciton weights integrated over bands.
They are reported in o.exc* file, the commented part (ypp -e a). There, they are in the IBZ so you need to expand them in the whole BZ, and probably you need also to lower
the weight threshold (Weight_treshold) which is by default 5% of the max value.
Here below a link to plot them using yambopy:
https://www.yambo-code.eu/wiki/index.ph ... ocal_space

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/

Post Reply