[Q-e-developers] Mixing and optimization collaborators ?

[Yue-Wen Fang]

It is really a tough but interesting work.


2013/10/23 Laurence Marks <L-marks at northwestern.edu>

> For some years I have been working on better optimizers and mixers,
> mainly for Wien2k but I also made a small contribution to QE in the
> curvature trapping for your BFGS optimizer for the atom positions. I
> have a new algorithm (actually one proposed by Bendt and Zunger in
> 1983) which is mature enough in Wien2k that it is now the recommended
> optimizer -- it simultaneously "mixes" the density and atomic
> positions. I am attaching the reprint (which might get filtered out);
> it is a bit complicated although the fortran code is not as grim as
> one might think. Alas JCTC mangled horribly the nomenclature section
> at the end.
>
> I am interested in exploring how this algorithm would work in other
> codes. Unfortunately I do not have the time (or money) to invest in
> learning all the internal details of other codes. Perhaps someone
> would be interested in collaborating to try and implement it in QE?
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu 1-847-491-3996
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought"
> Albert Szent-Gyorgi
>
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>
>


-- 
------------------------------------------------------------------------------------------------------------
Yue-Wen FANG, PhD candidate
Key Laboratory of Polar Materials and Devices, Ministry of
Education<http://clpm.ecnu.edu.cn/>
East China Normal University  <http://english.ecnu.edu.cn/>
I will persist until I succeed!
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