[Pw_forum] Hybrid functionals for GIPAW calculations

Giuseppe Mattioli giuseppe.mattioli at ism.cnr.it
Fri Jan 18 15:15:44 CET 2013


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
> > 
> > _______________________________________________
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> > 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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