Dear Lorenzo
Let me be clear. My question actually is "Can QE project selected
electronic states of selected atoms into the first Brillouin Zone?"
Best
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 06:51 PM
To: "users"<[email protected]>;
Subject: Re: [QE-users] Can QE project selected electronic states of
selected atoms into the k-space?
I guess projwfc with option kresolveddos can project Bloch wavefunction
of a selected k-point onto atomic reference (i.e. arbitrary)
wavefunctions. I'm not sure that it is what you want.
> Clearly wave-functions are things in the real space not the
momentum space.
Would you mind explaining? It is not clear to me that Bloch
wavefunctions are real space objects. Wannier functions are clearly real
space, but they are clearly not "wavefunctions" (i.e. they are not
stationary states of the crystal Hamiltonian).
cheers
On 28/08/2022 12:43, Jibiao Li wrote:
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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_______________________________________________ The Quantum
ESPRESSO community stands by the Ukrainian people and expresses its concerns
about the devastating effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural, and economic
cooperation amongst peoples _______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list
[email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users --
Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
phone: +33 (0)1 442 79822 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/ -
https://anharmonic.github.io/
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
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