[Pw_forum] HSE pseudopotentials

[shangy]

Dear Axel:
       Thanks for your reply. I always benefit form your commnets, from CPMD
to QE. It's the time that I try to degist your reply.
       Best regards.

      shangy
      Graduate unversity of Chinese academy of sciences

2009/3/15 Axel Kohlmeyer <akohlmey at cmm.chem.upenn.edu>

> On Sun, 2009-03-15 at 17:53 +0800, shangy wrote:
> > Deal Axel:
>
> dear shangy,
>
> >      Thanks for your kindly reply. I'm not clear about how to generate
> > HSE pseudopotentials directly or indirectly. The paper [PRB 74
>
> please tell what i have to do, so that you actually _do read_ what
> i wrote. i told you that people use regular (i.e. non-hybrid DFT)
> pseudopotentials, i.e. in your case a PBE pseudopotential.
>
> >  121102(R)] demonstrated that the HSE functonal can enable accurate
> > computations on defects in Si in compariation with tradtiona DFT (i.e.
> > LDA, PW91, PBE). Therefore, I want to reproduce their results within
> > Q-E and hope it could solve my calculation problems.
>
> as i wrote, the problem is _not_ the pseudopotential, but rather
> the fact that HSE as such does not (yet) seem to be implemented in Q-E.
>
> >     As your comment, the paper said "The HSE functional mixes in a
> > fraction (25%) of exact screened Hartree-Fock exchange as done in the
> > PBE hybird (PBEh) funcitonal. The key difference in the HSE, relative
> > to the PBEh functional, is that the exact exchange term is screened at
> > large distances, effectively giving a hybird functional only at short
> > range and GGA behaivor at long range." Their HSE calculations are
> > carried out using GAUSSIAN. But I have no idea to reproduce their
> > results within Q-E. Would you like to give me some indications on the
>
> i already did. you have to implement it into Q-E. the code does
> have an (experimental) option to compile in exact exchange and
> within that framework, PBE0 and B3LYP seem to be available. thus
> also support for HSE would in principle be possible, but _not_
> without programming.
>
> >  problem? And would you so kindly to share your Si PBE0
> > pseudopotential with me if you have one?
>
> please try to make sense in what you write.
> how should i have a PBE0 potential, if i don't know of any
> code that can generate one??
>
> cheers,
>   axel.
>
>
> >     Thanks for your reply again.
> >     Best regards!
> >
> >
> > 2009/3/14 Axel Kohlmeyer <akohlmey at cmm.chem.upenn.edu>
> >         On Sat, 2009-03-14 at 13:49 +0800, shangy wrote:
> >         > Dear all:
> >         >      Does anyone has the Si pseudopotentials generated by
> >         the
> >         > screened-exchange hybrid functional of Heyd, Scuseria, and
> >         Ernerhof
> >         > [HSE, J. Chem. Phys. 118, 8207 (2003)]? Can it work well
> >         within QE? If
> >
> >
> >         i don't know of any atomic code yet, that does produce hybrid
> >         dft pseudopotentials. people usually use the ones from the
> >         underlying
> >         regular GGA functional (i.e. PBE) in your case.
> >
> >         that being said, i don't see any indication that HSE has yet
> >         been implemented directly into Q-E. i understand it is just
> >         strongly screened variation of PBE0, so you may be able to
> >         implement it yourself.
> >
> >         >  anyone has one, would you share it with me? I'm very very
> >         thirsty for
> >         > it. Thanks in advance.
> >
> >
> >         the potential wouldn't help you much... see above. you'll have
> >         to
> >         try something else to quench your thirst.
> >
> >         cheers,
> >            axel.
> >
> >         >      Best regards.
> >         >
> >         >      shangy
> >         >      Graduate unversity of Chinese academy of sciences
> >
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> >
> >         --
> >
> =======================================================================
> >         Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu
> >         http://www.cmm.upenn.edu
> >           Center for Molecular Modeling   --   University of
> >         Pennsylvania
> >         Department of Chemistry, 231 S.34th Street, Philadelphia, PA
> >         19104-6323
> >         tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel:
> >         1-215-898-5425
> >
> =======================================================================
> >         If you make something idiot-proof, the universe creates a
> >         better idiot.
> >
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> --
> Axel Kohlmeyer <akohlmey at cmm.chem.upenn.edu>
> Center for Molecular Modeling - University of Pennsylvania
>
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