[Pw_forum] HSE pseudopotentials + BNL functional

Stefano de Gironcoli degironc at sissa.it
Mon Mar 23 16:27:42 CET 2009

Dear Dr. Eisenberg,

    If you are willing to share your developments it would be very  
much appreciated.

    Are your modifications localized in a few files (like exx.f90 and  
functionals.f90) ? is the functional implemented in the latest version  
of Quantum-Espresso ?
    If the annswers are yes the simplest option to contribute your  
code would be to send me and/or to Layla Martin-Samos  
(marsamos at democritos.it) the relevant routines so that we can include  
them in the cvs repository and then revert to you to check that  
everything is fine.
    An input (and an output) using the new feature similar to those in  
the EXXexample directory could also be useful to keep the feature  
working when
the code is updated.

    best regards and thank you for your contribution,

Stefano de Gironcoli - SISSA and DEMOCRITOS

Quoting Helen <helen at fh.huji.ac.il>:

> Dear all,
> I've been working on a functional somewhat similar to the HSE   
> functional, the BNL functional (R. Baer and D. Neuhauser, PRL   
> 94,043002 (2005)) which also has a explicit-exchange component. I   
> have implemented this functional into Quantum-Espresso and the full   
> details can be seen in our paper currently submitted for publication  
>  and on the archives: arXive:0903.3830v1.
> Where should I post the Quantum-Espresso code implemented for the   
> BNL functional?
> Dr Helen Eisenberg
> Post-doctoral researcher
> Fritz Haber Research Center for Molecular Dynamics,
> The Hebrew University of Jerusalem
>   ----- Original Message -----
>   From: shangy
>   To: PWSCF Forum
>   Sent: Saturday, March 14, 2009 7:49 AM
>   Subject: [Pw_forum] HSE pseudopotentials
>   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 anyone has one, would you share it with me? I'm very very thirsty  
>  for it. Thanks in advance.
>        Best regards.
>        shangy
>        Graduate unversity of Chinese academy of sciences
> ------------------------------------------------------------------------------
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