[Pw_forum] HSE pseudopotentials + BNL functional
sporevoyager at gmail.com
Tue Mar 24 06:12:44 CET 2009
I'm very exciting for your BNL information. Would you like to share your
Q-E code implemented with BNL funciontal with me and send it to my box
sporevoyager at gmail.com ? I may test the BNL calculation on formation energy
of Si-defects and compare the results with HSE results in other work.
Thanks in advance.
Graduate unversity of Chinese academy of sciences
2009/3/23 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
> Dr Helen Eisenberg
> Post-doctoral researcher
> Fritz Haber Research Center for Molecular Dynamics<http://www.fh.huji.ac.il/>,
> The Hebrew University of Jerusalem <http://www.huji.ac.il/>
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