[Pw_forum] Hybrid functionals for GIPAW calculations

[Giuseppe Mattioli]

Dear Simon
Thank you for the accurate information. I had dumped the trunk and didn't find anything new indeed...
Yours
Giuseppe

On Monday 21 January 2013 10:35:18 Simon Binnie wrote:
> Dear Giuseppe,
> 
> XSpectra hasn't been updated (to my knowledge). EXX has been implemented
> in turboTDDFT but currently only in the norm-conserving case. The code is
> currently in a separate branch of the svn due to some slight
> incompatibilities with PHonon routines that have now been fixed. It should
> be in the main trunk cleaned up and with some documentation by the end of
> the week.
> 
> Best regards,
> 
> Simon
> 
> 
> 
> 
> On Fri, 18 Jan 2013 15:15:44 +0100, Giuseppe Mattioli
> 
> <giuseppe.mattioli at ism.cnr.it> wrote:
> > Dear Stefano (and all)
> > Thank you for the valuable information. Do you know if hybrid HF/DFT
> > kernels have been also
> > implemented in the case of core-->valence adsorption processes
> > calculated by using the xspectra
> > code?
> > Yours
> > 
> > Giuseppe
> > 
> > On Friday 18 January 2013 14:18:24 Stefano Baroni wrote:
> >> It has been implemented in turbotddft, though ...
> >> I think it is available in the svn version of that code. Others may
> >> want to
> >> confirm. S.
> >> 
> >> On Jan 18, 2013, at 1:41 PM, Davide Ceresoli wrote:
> >> > Dear Jarkko,
> >> > 
> >> >    unfortunately this is not possible. Linear response with
> >> 
> >> Hartree-Fock
> >> 
> >> > is not a piece of cake in QE.
> >> > 
> >> > Best wishes,
> >> > 
> >> >    Davide
> >> > 
> >> > On 01/18/2013 10:21 AM, Jarkko Vähäkangas wrote:
> >> >> Hi,
> >> >> 
> >> >> Is it possible in QE to use hybrid functionals for GIPAW
> >> 
> >> calculations?
> >> 
> >> >> If it is where can I find such pseudo potentials?
> >> >> 
> >> >> thanks, Jarkko
> >> > 
> >> > _______________________________________________
> >> > Pw_forum mailing list
> >> > Pw_forum at pwscf.org
> >> > http://pwscf.org/mailman/listinfo/pw_forum
> >> 
> >> ---
> >> Stefano Baroni -  http://stefano.baroni.me, stefanobaroni (skype)
> >> on leave of absence from SISSA, Trieste, presently at the Department of
> >> Materials, EPF Lausanne (until March 2013)
> >> 
> >> I believe in the despotism of human life and happiness against the
> >> liberty
> >> of money and possessions - John Steinbeck

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   Giuseppe Mattioli                            
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