[Pw_forum] HSE pseudopotentials

[Axel Kohlmeyer]

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!
>     
>    shangy
>    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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>         Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu
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Axel Kohlmeyer <akohlmey at cmm.chem.upenn.edu>
Center for Molecular Modeling - University of Pennsylvania