High frequency ε_∞ form BSE

Deals with issues related to computation of optical spectra in reciprocal space: RPA, TDDFT, local field effects.

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sdwang
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High frequency ε_∞ form BSE

Post by sdwang » Fri Mar 20, 2026 1:39 pm

Dear all,
Is it possible to obtain high frequency dielectric ε_∞ from BSE results, like alpha?

Thanks!

Shudong
S. D. Wang
IMU,HOHHOT,CHINA
E-mail: sdwang@imu.edu.cn

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Daniele Varsano
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Re: High frequency ε_∞ form BSE

Post by Daniele Varsano » Mon Mar 23, 2026 8:50 am

Dear Shudong,

can you be more explicit on what you wish to calculate?

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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Davide Sangalli
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Re: High frequency ε_∞ form BSE

Post by Davide Sangalli » Mon Mar 23, 2026 3:52 pm

Dear Shudong,
from the literature, high frequency dielectric ε_∞ is referred to as the real part of the electronic dielectric function evaluated at w=0

In case, yes, you can obtain it in yambo at different levels of approximation: IP, RPA, TDDFT, and BSE as well.

Two tips:
a) the convergece w.r.t the number of bands might be rather slow
b) you need to go beyond the resonant approximation.

Best,
D.
Davide Sangalli, PhD
Piazza Leonardo Da Vinci, 32, 20133 – Milano
CNR, Istituto di Struttura della Materia (ISM)
https://sites.google.com/view/davidesangalli
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