[Pw_forum] Lunch Yesterday with Walter Kohn

[Eyvaz Isaev]

Hi Matteo,

Thanks sharing with the info regarding the current status of LDA+U and phonons. 
By the way, if you need more tests, I can.

Very bests,
Eyvaz.




________________________________
From: Matteo Cococcioni <matteo at umn.edu>
To: PWSCF Forum <pw_forum at pwscf.org>
Sent: Mon, February 7, 2011 6:38:54 PM
Subject: Re: [Pw_forum] Lunch Yesterday with Walter Kohn


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,

Matteo





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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>


-- 
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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