parllel eigen solvers

Arthur H. Edwards edwardsa at plk.af.mil
Tue Oct 21 11:06:37 EDT 2003


I should point out that density function theorcan be compute-bound on
diagonalization. QUEST, a Sandia Code, easily handles several hundred
atoms, but the eigen solve dominates by ~300-400 atoms. Thus,
intermediate size diagonalization is of strong interest.

Art Edwards

On Tue, Oct 21, 2003 at 02:49:07PM +0400, Mikhail Kuzminsky wrote:
> According to Donald B. Kinghorn
> > 
> > Does anyone know of any recent progress on parallel eigensolvers suitable for 
> > beowulf clusters running over gigabit ethernet?
> >  It would be nice to have something that scaled moderately well and at least 
> > gave reasonable approximations to some subset of eigenvalues and vectors for 
> > large (10,000x10,000) symmetric systems.
> > My interests are primarily for quantum chemistry.
> >
>   In the case you think about semiempirical fockian diagonalisation,
> there is a set of alternative methods for direct construction of density
> matrix avoiding preliminary finding of eigenvectors. This methods
> are realized, in particular, in Gaussian-03 and MOPAC-2002 methods.
>   
>   For non-empirical quantum chemistry diagonalisation usually doesn't limit
> common performance. In the case of methods like CI it's necessary to
> find only some eigenvectors, and it is better to use special diagonalization
> methods. 
> 
>   There is special parallel solver package, but I don't have exact
> reference w/me :-(
> 
> Mikhail Kuzminsky
> Zelinsky Inst. of Orgamic Chemistry
> Moscow
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-- 
Art Edwards
Senior Research Physicist
Air Force Research Laboratory
Electronics Foundations Branch
KAFB, New Mexico

(505) 853-6042 (v)
(505) 846-2290 (f)
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