Exciton analysis

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

Moderators: Davide Sangalli, andrea marini, Daniele Varsano

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Daniele Varsano
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Re: Exciton analysis

Post by Daniele Varsano » Thu Jul 31, 2025 10:03 am

Dear Reza,
Applying G₀W₀ slightly increases the gap.

However, when I move toward self-consistency (scGW), the gap closes again, and the system becomes effectively metallic.
This is indeed counterintuitive, I suggest you to carefully check the eigenvalue SC procedure. You can find here a tutorial on that:
https://wiki.yambo-code.eu/wiki/index.p ... alues_only

Kind regards,

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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