Is the band structure across the entire Brillouin zone at finite-temperature physically meaningful?

Deals with issues related to electron-phonon coupling calculations

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

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bowen yang
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Joined: Thu Dec 12, 2024 4:36 am

Is the band structure across the entire Brillouin zone at finite-temperature physically meaningful?

Post by bowen yang » Thu Jul 31, 2025 4:13 am

Dear Sir/Madam,
While calculating the quasiparticle band structure at finite temperatures, I noticed that the tutorial on this website ( https://wiki.yambo-code.eu/wiki/index.p ... n_Coupling ) only includes the temperature-dependent evolution of the quasiparticle band gap, but not the full band structure across the entire Brillouin zone at specific temperatures (e.g., 300 K).

My question is: Is the fitted finite-temperature band structure physically meaningful, or just the finite-temperature band gap?

Thank you in advance for your time and expertise.
Best regards,
Yang

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Daniele Varsano
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Joined: Tue Mar 17, 2009 2:23 pm
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Re: Is the band structure across the entire Brillouin zone at finite-temperature physically meaningful?

Post by Daniele Varsano » Fri Sep 12, 2025 7:33 am

Dear Yang,

apologize for the late reply, in the last month we had issues with the forum website that have been solved only now.

Please sign your post with your name and affiliation, this is a rule of the forum, you can do once for all by filling the signature in your user profile.

I'm not an expert on el-ph calculation, anyway from my understanding they are meaningful. Others developers/users expert in the topic can confirm this in case there are details in the implementation I do ignore.

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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