The ABINIT Users Mailing List ( CLOSED )

["D. R. Hamann" <drhamann@mat-simresearch.com>]

Dear Hai-Ping,

If you do G0W0 as if it were the first iteration of a self-consistent 
calculation (20<gwcalctyp<29)  you will get a *_QPS matrix which will 
allow the Wannier interpolation procedure to be used.  The energies 
calculated by this method will be eigenvalues of the quasiparticle 
hamiltonian as defined by van Schilfgaarde  et all., which will be a 
little different from the usual G0W0 energies, possibly more accurate.  
It may also be possible to set 10<gwcalctyp<19, which is energies-only 
self-consistency, and probably uses the usual G0W0 evaluation, but I 
haven't tried this myself and I'm not sure if it generates a unit matrix 
for *_QPS, which the code would require.  You can give it a try.

Best regards,
Don Hamann

lan haiping wrote:
> Dear Don,
>  I have a  naive question about your scheme for quasiparticle bands. 
> As your work described for self-consistent GW calculation,  is it 
> possible to adopt this for G0W0  calculation ?
> Since i want to plot QS bands along a certain kpoint path with G0W0 
> calculation, it is quite painful for me to deal with some 
> kpoints that arenot includeed in MP grids for BZ sampling.
>
> Best,
> Hai-Ping
>
> On Fri, Feb 6, 2009 at 10:15 PM, D. R. Hamann 
> <drhamann@mat-simresearch.com <mailto:drhamann@mat-simresearch.com>> 
> wrote:
>
>
>
>     -------- Original Message --------
>     Subject:    Re: [abinit-forum] generate the GW band structure
>     Date:       Fri, 06 Feb 2009 09:14:03 -0500
>     From:       D. R. Hamann <drhamann@mat-simresearch.com>
>     <mailto:drhamann@mat-simresearch.com>
>     To:         yelinhui@hotmail.com <mailto:yelinhui@hotmail.com>
>     References:         <sympa.1233887840.2684.463@abinit.org>
>     <mailto:sympa.1233887840.2684.463@abinit.org>
>
>
>
>     Dear Linhui,
>
>     For documentation of the methods, see D. R. Hamann and D.
>     Vanderbilt, Phys. Rev. B *79*, 045109 (2009).  An example with
>     reasonably good notes in 5.7.2 is tests/wannier90/Input/t03.in
>     <http://t03.in>.  Also see the README, and be sure to go through
>     the wannier90 tutorial (LDA-based) first.
>
>
>     Don Hamann
>
>     yelinhui@hotmail.com <mailto:yelinhui@hotmail.com> wrote:
> >     Thanks for the reply. Is there any document on how to do this? Or maybe an
> >     example input?
> >
> >     Linhui
> >
> >       
>
>     -- 
>     D. R. Hamann
>     Mat-Sim Research LLC    | Department of Physics
>     P.O. Box 742            |  and Astronomy
>     Murray Hill, NJ 07974   | Rutgers University
>     phone: 908-370-8079     | 732-445-5500, x4381
>
>     email: drhamann@mat-simresearch.com <mailto:drhamann@mat-simresearch.com>
>
>         
>
>
>     -- 
>     D. R. Hamann
>     Mat-Sim Research LLC    | Department of Physics
>     P.O. Box 742            |  and Astronomy
>     Murray Hill, NJ 07974   | Rutgers University
>     phone: 908-370-8079     | 732-445-5500, x4381
>
>     email: drhamann@mat-simresearch.com <mailto:drhamann@mat-simresearch.com>
>
>         
>
>
>
>
> --
> Hai-Ping Lan
> Department of Electronics ,
> Peking University , Bejing, 100871
> lanhaiping@gmail.com <mailto:lanhaiping@gmail.com>, hplan@pku.edu.cn 
> <mailto:hplan@pku.edu.cn>

--
D. R. Hamann
Mat-Sim Research LLC    | Department of Physics
P.O. Box 742            |  and Astronomy
Murray Hill, NJ 07974   | Rutgers University
phone: 908-370-8079     | 732-445-5500, x4381

email: drhamann@mat-simresearch.com