parllel eigen solvers

Mikhail Kuzminsky kus at free.net
Mon Jul 23 12:44:16 EDT 2012


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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