How to calculation the response functions of a metallic system?

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gaohan
Posts: 15
Joined: Sun Feb 07, 2021 3:56 am

How to calculation the response functions of a metallic system?

Post by gaohan » Tue Mar 02, 2021 1:15 pm

Dear developers.
When I calculate the linear response of a metallic system using Yambo, it shows the warnings as below,
<02s> [WARNING] The system is a metal but Drude term not included.
And I didn't find the parameters from the tutorials, which can calculate the Drude term of a metallic system automatically.
Looking forward to your reply.
Han Gao
School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, Shandong, China

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Daniele Varsano
Posts: 4209
Joined: Tue Mar 17, 2009 2:23 pm
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Re: How to calculation the response functions of a metallic system?

Post by Daniele Varsano » Tue Mar 02, 2021 1:26 pm

Dear Han Gao,
the Drude parameters are heuristic and you should extract from experiments, or find other ways to extract them (e.g. finite q response and extrapolate to q=0).
Note that the Drude term is ignored in the plasmon pole approximation, if you want to do a GW calculation including intraband terms you need to go for a full frequency calculation.

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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