[QE-users] Can QE project selected electronic states of selected atoms into the k-space?

[Lorenzo Paulatto]

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/>
>
>
>
> _______________________________________________
> 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 listusers at 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20220828/7e08a499/attachment.html>