Can exciton wavefunction plotted via ypp be periodic?

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Reza_Reza
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Re: Can exciton wavefunction plotted via ypp be periodic?

Post by Reza_Reza » Tue Apr 29, 2025 4:58 pm

Dear Daniele,

I placed the hole in a region where we have significant electronic density — specifically on the bridge — and not at a nodal point of the valence wavefunction.

To compute the exciton wavefunction, I repeated the calculation with the hole in the same position but slightly displaced along the z-axis (z = 0.01) to check the sensitivity.
The result is the same.

Best regards,
Reza
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Reza - Postdoc
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Daniele Varsano
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Re: Can exciton wavefunction plotted via ypp be periodic?

Post by Daniele Varsano » Tue Apr 29, 2025 5:43 pm

Dear Reza,

in the next few weeks, there will be the possibility to plot the real space excwf using yambo-py.
This will allow much faster calculations and will allow you to double-check your results.

We will let you know when this feature is available.

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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