[Pw_forum] HSE pseudopotentials

shangy sporevoyager at gmail.com
Sun Mar 15 10:53:34 CET 2009

Deal Axel:
     Thanks for your kindly reply. I'm not clear about how to generate HSE
pseudopotentials directly or indirectly. The paper [PRB 74 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 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 problem? And would you so kindly to share your Si
PBE0 pseudopotential with me if you have one?
    Thanks for your reply again.
    Best regards!

   Graduate unversity of Chinese academy of sciences

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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> > Pw_forum at pwscf.org
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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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