[Pw_forum] EXC (hybride) functionals

[Eyvaz Isaev]

Dear Stefano,

It is my pleasure to join such a kind excellent team. 
At least I would try.

Bests,
Eyvaz.

--- Stefano Baroni <baroni at sissa.it> wrote:
> We are working on this. Would you like to join the
> effort?
> Stefano Baroni
> 
> On Apr 15, 2005, at 8:51 PM, Eyvaz Isaev wrote:
> 
> > Dear Stefano,
> > Dear Paolo,
> > Dear developers,
> >
> > I would like to deal with semiconductors doped by
> > transitions metals. It is well known that in this
> case
> > the main  problem comes from the band-gap problem.
> > Sure, I can use the LDA+U approximation, but it
> looks
> > somewhat tricky, but not full ab initio. May be I
> am
> > wrong on this issue, sorry.
> >
> > I tried to learn more about on this problem and
> found
> > that there are some kind of EXC (hybride)
> functionals
> > which give good results for semiconductors'
> band-gap.
> > Besides, energy bands could be calculated for any
> > k-point in contrast to GW-part of ABINIT. This
> kind of
> > functionals are included in Gaussian03 and
> CRYSTAL03
> > packages which operate with atomic orbitals as
> basis
> > functions (at least, for the last program).
> >
> > I have found some controversial issue on this
> problem.
> >  In  Journ.Chem.Phys.,v.112,p.1670 (A.Daniel Boese
> > et.al.) the authors  noticed that "... they
> > ("Car-Parrinello simulations"  in the text) are
> > precluded from including  exact exchange, because
> of
> > PW basis ...", but in VASP  homepage there is an
> > announcemnent about VASP 5.0, where there are
> going to
> > implement PBE0 functional. Even I saw Kresse's
> > presentation about this one.
> >
> > So, I would like to ask you, are we really
> precluded
> > from implementaton of this kind of EXC (hybride)
> > functionals in PWSCF?
> >
> > Best regards,
> > Eyvaz.
> >
> >
> >
> >
> >
> >
> >
> > 		
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> ---
> Stefano Baroni    ---  SISSA  &  DEMOCRITOS National
> Simulation Center
> via Beirut 2-4 34014 Trieste Grignano / [+39] 040
> 3787 406 (tel) -528 
> (fax)
> 
> Please, if possible, don't  send me MS Word or
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> Why? See: 
>
http://www.gnu.org/philosophy/no-word-attachments.html
> 


		
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