[Pw_forum] Hse & PBE0

[Giuseppe Mattioli]

Dear Ali and Layla
I performed some calculations by using PBE0 and HSE on the same (molecular) 
systems, with same cutoffs, pseudopotentials, etc.
There was not any (computational) difference between the two functional.
Paolo (Giannozzi) suggested that FFT routines dominate the calculation weight, 
so that you do not find any benefit in the HSE screening wrt PBE0.
Hope this helps
Giuseppe  

On Friday 28 May 2010 14:12:02 marsamos at democritos.it wrote:
> Dear Ali, it is very recently that HSE and PBE0 have been implemented.
> We do not have any benchmark! However if you perform some calculations
> with both it would very useful for all of us.
>
> bests
>
> Layla
>
> Quoting ali kazempour <kazempoor2000 at yahoo.com>:
> > Dear all
> > In general which hybrid functional (Hse or Pbe0) is faster?
> > thanks
> >
> > Ali Kazempour
> >
> >
> >
> >
> >
> >
> >
> > Fritz-Haber-Institut              fax   : ++49-30-8413 4701
> >
> > der Max-Planck-Gesellschaft
> >
> > Faradayweg 4-6                    e-mail: kazempou at fhi-berlin.mpg.de
> >
> > D-14 195 Berlin-Dahlem / German



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   Giuseppe Mattioli                            
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