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

Post by Zafer Kandemir » Thu Dec 08, 2022 3:48 pm

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
Dr. Zafer Kandemir
Postdoctoral Researcher (Theoretical Physicist)
Department of Mechanical Engineering, Eskisehir Technical University
26555 Tepebasi-ESKISEHIR/TURKEY

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Daniele Varsano
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Joined: Tue Mar 17, 2009 2:23 pm
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Re: Is Drude correction required in the IPA calculation for metals

Post by Daniele Varsano » Thu Dec 08, 2022 6:36 pm

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
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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