[Pw_forum] HSE pseudopotentials

Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu
Sat Mar 14 16:28:03 CET 2009

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.


>      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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