Dear Developers,
I calculated the optical spectrum of metallic systems with GW+IPA level. I got the k-grid value as 42x42x1. Is it necessary to use Drude correction in the IPA calculation to obtain intraband transitions? The calculated eps_2 (the imaginary part of the dielectric function) values below 1 eV are quite high. I couldn't be sure about that I should apply Drude correction.
Best regards.
Zafer
Is Drude correction required in the IPA calculation for metals
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Zafer Kandemir
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- Joined: Wed May 06, 2020 9:43 am
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Is Drude correction required in the IPA calculation for metals
Dr. Zafer Kandemir
Postdoctoral Researcher
Faculty of Engineering and Natural Sciences, Sabanci University
34956 Istanbul, Turkey
Postdoctoral Researcher
Faculty of Engineering and Natural Sciences, Sabanci University
34956 Istanbul, Turkey
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Daniele Varsano
- Posts: 4207
- Joined: Tue Mar 17, 2009 2:23 pm
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Re: Is Drude correction required in the IPA calculation for metals
Dear Zafer,
the q=0 limit for the intra-band transitions is missing and can be taken into account using a Drude model, such term is plugged to the non-interacting response function. This is a model and it is not calculated ab-initio and you need to provide as input parameter the Drude frequency and its damping.
Best,
Daniele
the q=0 limit for the intra-band transitions is missing and can be taken into account using a Drude model, such term is plugged to the non-interacting response function. This is a model and it is not calculated ab-initio and you need to provide as input parameter the Drude frequency and its damping.
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/
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/