[Pw_forum] HSE pseudopotentials + BNL functional
Helen
helen at fh.huji.ac.il
Mon Mar 23 12:36:50 CET 2009
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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