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

Sun Aug 28 12:57:58 CEST 2022

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"                                                                                    <lorenzo.paulatto at cnrs.fr>;
Date: Sun, Aug 28, 2022 06:51 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?

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"             <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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              _______________________________________________ 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 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
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