[Pw_forum] GWW+U

[kazempoor at ph.iut.ac.ir]

Dear Gabriele

I want to investigate the GW sensitivity to range of U.
Moreover there are some publication that GW at GGA+U work well for (f-electron oxides).
Thanks

Ali Kazempour
Physics Department, Isfahn University of Technology

----- Original Message -----
From: "Gabriele Sclauzero" <sclauzer at sissa.it>
To: "PWSCF Forum" <pw_forum at pwscf.org>
Sent: Monday, April 26, 2010 10:31:41 AM
Subject: Re: [Pw_forum] GWW+U



kazempoor at ph.iut.ac.ir wrote:
> Dear all I want to do GW at GGA+U, But as far as I know the authers said that the phonon
> calculation with U has not been implemented yet? is it implemented right now  or not
> yet? 

DFPT+U is not implemented in QE and I'w not aware of any plan to do it. Moreover, I think 
that the DFT+U theory has not yet been extended to DFPT.

Anyway, why would you apply GW to DFT+U? People who uses GW corrections usually believe 
that these are more precise than +U corrections.

GS


thanks a lot Ali Kazempour Physics Department, Isfahan University of Technology
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