Dear Lorenzo,
Thank you for your reply, but my question is "Can QE
project selected electronic states of selected atoms into the momentum
space?" Clearly wave-functions are things in the real space not the
momentum space.
Regards
Jibiao Li
Department of Materials Science and Engineering
Yangtze Normal University
Juxian Avenue 16, Fuling, Chongqing, China 408100
Scopus Research ID: 54944118000
Web of Science Research ID: F-1905-2016
------------------ Original ------------------
From:
"Quantum ESPRESSO users Forum"
<[email protected]>;
Date: Sun, Aug 28, 2022 06:24 PM
To: "users"<[email protected]>;
Subject: Re: [QE-users] Can QE project selected electronic states of
selected atoms into the k-space?
Dear Jibiao,
I'm not sure if I understand your question. Quantum ESPRESSO can and does
compute wavefunctions and Kohn-Sham energy bands at given k-points. It is
actually the main thing it does.
kind regards
On 28/08/2022 12:13, Jibiao Li wrote:
Dear All,
In condensed matter physics, projecting electronic states
of targeted atoms into the momentum space is definitely an
important tool to study electronic structures of materials. I am
writing this short email to get answer whether QE has the
functionality to do like this.
May I project either all or selected electronic
states of selected atoms into the k-space in QE?
Regards
Jibiao Li
Department of Materials Science and Engineering
Yangtze Normal University
Juxian Avenue 16, Fuling, Chongqing, China 408100
Jibiao Li
Department of Materials Science and Engineering
Yangtze Normal University
Juxian Avenue 16, Fuling, Chongqing, China 408100
Scopus Research ID: 54944118000
Web of Science Research ID: F-1905-2016
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