[Pw_forum] EXC (hybride) functionals

[Stefano Baroni]

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
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