[Pw_forum] DFT+U AND GW

[Gabriele Sclauzero]

Dear Giacomo,

    welcome to the QE community and to the users' forum. On your next  
post please give your full name and affiliation, so that everyone  
understands better to whom is talking to.

   if I remember correctly, a thread about DFT+U +GW has appeared on  
this forum not so long ago (from weeks to a couple of months). Please  
try a search on the forum archives. I think the reply was "yes", but I  
don't remember the details, sorry.

Regards,


GS

Il giorno 31/mag/10, alle ore 12:40, giacsport at libero.it ha scritto:

> Dear All,
>              I am definitely new in PWscf so maybe my question could  
> seem
> strange.
>
> I want to calculate ZnO bandgap.
>
> Now, DFT gives a starting bad description of the 3d orbitals of Zn.
>
> At least a DFT+U calculation seems to be mandatory in order to align  
> these 3d
> orbitals to the experimental level (around -7 eV below the top of  
> the VB).
>
> Now, once I have aligned these orbitals, is it possible to calculate  
> the GW
> correction on this previously calculated DFT+U band structure?
>
> In other words, 1. a DFT+U calculation for aligning the 3d orbitals  
> of Zn
>                            2. a GW correction for consistently  
> opening the
> band gap (trying to reproduce the experimental one)
>
> Thanks in advance.
>
> Best regards,
> Giacomo
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
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§ Gabriele Sclauzero, EPFL SB ITP CSEA
    PH H2 462, Station 3, CH-1015 Lausanne

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