[Pw_forum] HSE pseudopotentials + BNL functional

Helen helen at fh.huji.ac.il
Wed Mar 25 11:48:47 CET 2009

I'm going to first of all send the code to the Quantum-Espresso team so they can check the changes I've made, and when they OK it, I'll send the code to you,
  ----- Original Message ----- 
  From: shangy 
  To: PWSCF Forum 
  Sent: Tuesday, March 24, 2009 7:12 AM
  Subject: Re: [Pw_forum] HSE pseudopotentials + BNL functional

  Dear Eisenberg:
    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.
    Best regards!
    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 functional?
    Dr Helen Eisenberg
    Post-doctoral researcher
    Fritz Haber Research Center for Molecular Dynamics, 
    The Hebrew University of Jerusalem


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