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

[Jibiao Li]

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"                                                                                    <lorenzo.paulatto at cnrs.fr>;
Date: Sun, Aug 28, 2022 06:24 PM
To: "users"<users at 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
           
Web of Science Research ID: F-1905-2016
           

           
         
       
        
       
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