Exciton wavefunction on reciprocal lattice

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

Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano, Conor Hogan

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sitangshu
Posts: 175
Joined: Thu Jan 05, 2017 8:08 am

Exciton wavefunction on reciprocal lattice

Post by sitangshu » Fri Apr 24, 2020 4:02 pm

Dear Yambo team,

I did some computations on excitons wavefunctions, and can see them in real space lattice. But I would like to see the wavefunction on the reciprocal lattice. Can you share this method?

Regards,
Sitangshu
Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/

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Daniele Varsano
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Re: Exciton wavefunction on reciprocal lattice

Post by Daniele Varsano » Fri Apr 24, 2020 4:45 pm

Dear Sitangshu,
you have the weight associated with each k point (integrated over bands) at the beginning of the o-weight file. You can use that info to plot the wfs in the BZ. In order to have a decent resolution, you need to set in input a very low (or even zero) threshold for the weight to be print (I do not remember if the threshold variable appears by default or you need to activate with -V all).
Probably there is also a tool in yambo-py to do the job, but I've not experience on that.

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/

sitangshu
Posts: 175
Joined: Thu Jan 05, 2017 8:08 am

Re: Exciton wavefunction on reciprocal lattice

Post by sitangshu » Fri Apr 24, 2020 7:16 pm

Dear Danielle

Thank you for your reply. I will try this...

Regards
Sitangshu
Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/

pyadav
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Joined: Thu Nov 26, 2020 2:56 pm
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Re: Exciton wavefunction on reciprocal lattice

Post by pyadav » Fri Feb 19, 2021 6:58 pm

Dear Daniel,

I calculated the exciton in real space and want to plot it in the BZ. In this thread, you mentioned the 'o-weight file', which I could not get from my calculation. I used
ypp -e w
command to generate the input. It will be very helpful if you can help me with this OR you may please share any post/link where the step-wise exciton wfs calculation in BZ is discussed.

Thanks,
Pushpendra
Pushpendra Yadav
Ph.D. Research Scholar
Quantum Transport and Theory Group
Department of Physics
Indian Instittute of Technology Kanpur, India.

https://sites.google.com/site/amitkag1/

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Daniele Varsano
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Joined: Tue Mar 17, 2009 2:23 pm
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Re: Exciton wavefunction on reciprocal lattice

Post by Daniele Varsano » Fri Feb 19, 2021 7:11 pm

Dear Pushpendra,

the weights can be obtained by using the command line:

Code: Select all

ypp -e a 
provided that you have written the eigenstate when diagonalising the BSE, i.e. the flag WRbsWF was uncommented.

you can have a look to this tutorial:

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

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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