Dear all,
Is it possible to obtain high frequency dielectric ε_∞ from BSE results, like alpha?
Thanks!
Shudong
High frequency ε_∞ form BSE
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sdwang
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- Daniele Varsano
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Re: High frequency ε_∞ form BSE
Dear Shudong,
can you be more explicit on what you wish to calculate?
Daniele
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/
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/
- Davide Sangalli
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Re: High frequency ε_∞ form BSE
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.
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
http://www.max-centre.eu/
Piazza Leonardo Da Vinci, 32, 20133 – Milano
CNR, Istituto di Struttura della Materia (ISM)
https://sites.google.com/view/davidesangalli
http://www.max-centre.eu/