[Pw_forum] Lunch Yesterday with Walter Kohn

Matteo Cococcioni matteo at umn.edu
Mon Feb 7 18:38:54 CET 2011

Dear Paul and Eyvaz,

here is an update on the phonon +U code.
The implementation has been recently completed and the code seems to work
although, sometimes, calculations with finite U seem more problematic
to converge than with the standard (uncorrected) DFT functionals. we are
finishing the testing and producing some results for selected systems.

We are interested in porting the implementation on the latest version of QE
and in releasing it as soon as possible.
However, at the moment, Andrea Floris, who did the implementation and is the
only person who knows the details of it, cannot work on this
personally. Hopefully soon we will have someone learning the implementation
(and the phonon code too) who will be able to
to release the code to the QE distribution with proper documentation.

Best regards,


On Sun, Feb 6, 2011 at 2:11 PM, Eyvaz Isaev <eyvaz_isaev at yahoo.com> wrote:

> Hello Paul,
> It is great to know that Walter  is still active. My personal respect.
> As we are aware,  LDA_U plus phonons (and may be electron-phonon, as well)
> is mostly implemented and we just are waiting when Matteo C. releases it .
> Bests,
> Eyvaz.
> *From:* W2AGZ <w2agz at w2agz.com>
> *To:* pw_forum at pwscf.org
> *Sent:* Sun, February 6, 2011 8:16:36 AM
> *Subject:* [Pw_forum] Lunch Yesterday with Walter Kohn
> To All Within the PWscf Community:
> Yesterday I was honored to be invited to have lunch with Walter Kohn, one
> of four in the company of Ted Geballe, Steve Kivelson and Mac Beasley of the
> Applied Physics Faculty of Stanford.  I believe the QE community would enjoy
> knowing that Walter, at age 88, is very active and engaged, especially in
> promoting wind and solar as the future energy scenario of the US (not one I
> totally agree with, BTW).  I first met Walter in the late 1970s when I was
> at IBM and collaborating with Doug Scalapino on Monte Carlo simulations of
> low dimensional fermion Hubbard-like models.
> We did get a few minutes to discuss the future of DFT as well, and agree
> that our community would benefit greatly from the extension of LDA+U,
> particularly to electron-phonon interactions.  Nicola?  Mateo?  Eyvaz?
> -Paul
> _______________________________________________
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> Pw_forum at pwscf.org
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Matteo Cococcioni
Department of Chemical Engineering and Materials Science,
University of Minnesota
421 Washington Av. SE
Minneapolis, MN 55455
Tel. +1 612 624 9056    Fax +1 612 626 7246
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