[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.
       Graduate unversity of Chinese academy of sciences 


  Pw_forum mailing list
  Pw_forum at pwscf.org
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20090323/273d4c05/attachment.html>

More information about the users mailing list