Definition of polarizability alpha in 1D

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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S_Grillo
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Joined: Fri Jan 31, 2020 10:55 am

Definition of polarizability alpha in 1D

Post by S_Grillo » Wed Jun 11, 2025 11:00 am

Dear Yambonauts,

I have an issue with the definiton of the polarizability alpha in the 1D case.
I do not understand how Yambo calculates it and how I should relate it to the known formula.
To me, it looks like the values I get from the BSE are too big, say, if I turn off the cutoff and convert the eps2 to alpha.
I am missing something.

Find attached the optical spectra calculated at the IPA and BSE/G0W0 level, the former with and without the coulomb cutoff included.
Let me know if you need other files.

Best

Simone
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Daniele Varsano
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Re: Definition of polarizability alpha in 1D

Post by Daniele Varsano » Wed Jun 11, 2025 12:52 pm

Dear Simone,

I do not know what to you refer with the "known" formula in 1D. Can you please indicate some reference?
What yambo calculate is alpha=-X/q^2*eps_2_alpha
In 1D eps_2_alpha = Vol/L, here L is the non-periodic length.
and the q-->0 limit should not have problems.
Actually, the BSE results seem reasonable, or at least are not crazy, but I do not know what is your reference.
In contrast, the IPA value of alpha seems nonsense and note that the "truncated" potential here does not enter.

Anyway, it is clear that something is not working in the calculations, and it should be inspected.

I will try to reproduce your problem in a 1D system and if needed I will ask you an example to reproduce it.

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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Daniele Varsano
Posts: 4231
Joined: Tue Mar 17, 2009 2:23 pm
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Re: Definition of polarizability alpha in 1D

Post by Daniele Varsano » Wed Jun 11, 2025 1:47 pm

Dear Simone,

just noticed you are using a very old version of the code.
Many things changed since then. Please update your yambo release and let us know if it fix the problem.

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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