BSE for ions

Deals with issues related to computation of optical spectra, solving the Bethe-Salpeter equation.

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

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malwi
Posts: 36
Joined: Mon Feb 29, 2016 1:00 pm

BSE for ions

Post by malwi » Wed Apr 03, 2024 6:34 pm

Dear Yambo Team and Users,

would it be possible to calculate the BSE for ions = not charge-neutral molecules or clusters (periodically repeated)?
I mean for example Er3+ .
We have total_charge command in QE with the compensating uniform background.

Best regards,
Gosia
dr hab. Małgorzata Wierzbowska, Prof. IHPP PAS
Institute of High Pressure Physics Polish Academy of Sciences
Warsaw, Poland

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Daniele Varsano
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Re: BSE for ions

Post by Daniele Varsano » Thu Apr 04, 2024 1:44 pm

Dear Gosia,

yes, it should not be any problem, and you need to proceed as in the neutral case, all the information of the QE are read by Yambo when doing p2y.
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/

User avatar
malwi
Posts: 36
Joined: Mon Feb 29, 2016 1:00 pm

Re: BSE for ions

Post by malwi » Thu Apr 04, 2024 4:39 pm

Thank you Daniele,

I already did the calculations and got results.
I was just thinking whether it is meaningful.

Best,
Gosia
dr hab. Małgorzata Wierzbowska, Prof. IHPP PAS
Institute of High Pressure Physics Polish Academy of Sciences
Warsaw, Poland

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