Let me be clear. My question actually is "Can QE project selected electronic
states of selected atoms into the first Brillouin Zone?"
Dear Jibao,
if you come from a quantum chemistry background, or if you have only
ever used localized basis-set codes (gaussian, siesta,... ) you expect
to be able to assign a wavefunction to an atom. But Quantum ESPRESSO
(like VASP, Abinit,... ) is a plane-waves basis code, where it is very
clear that valence electrons cannot be assigned to a specific atom, they
are all infinitely delocalized in real space (but to some extent
localized in reciprocal space).
I guess the answer is "no". Quantum ESPRESSO cannot do what you ask.
In order to help intuition, people using plane waves sometimes do the
opposite: transformdelocalized crystal wavefunction into real space
functions in order to associate electronic bands with their chemical
"character". This can be done dirty and quick with projwfc using atomic
wavefunctions, or properly and not so easy with Wannier functions.
kind regards
On 28/08/2022 12:57, Jibiao Li wrote:
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
<https://www.scopus.com/authid/detail.uri?authorId=54944118000>
Web of Science Research ID: F-1905-2016
<https://publons.com/researcher/2283103/jibiao-li/>
------------------ Original ------------------
*From:* "Quantum ESPRESSO users Forum" <lorenzo.paula...@cnrs.fr>;
*Date:* Sun, Aug 28, 2022 06:51 PM
*To:* "users"<users@lists.quantum-espresso.org>;
*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 QEproject 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
<https://www.scopus.com/authid/detail.uri?authorId=54944118000>
Web of Science Research ID: F-1905-2016
<https://publons.com/researcher/2283103/jibiao-li/>
------------------ Original ------------------
*From:* "Quantum ESPRESSO users Forum" <lorenzo.paula...@cnrs.fr>;
*Date:* Sun, Aug 28, 2022 06:24 PM
*To:* "users"<users@lists.quantum-espresso.org>;
*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
<https://www.scopus.com/authid/detail.uri?authorId=54944118000>
Web of Science Research ID: F-1905-2016
<https://publons.com/researcher/2283103/jibiao-li/>
_______________________________________________
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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 listus...@lists.quantum-espresso.org
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 listus...@lists.quantum-espresso.org
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 users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
