Group Description
PARSEC matrices, density functional theory. Zhou, Saad, Tiago, Chelikowsky, UMN.

 Yunkai Zhou
 Dept. of Computer Science & Eng.
 University of Minnesota            fax:   612-625-0572
 200 Union St. SE.                  phone: 612-203-1816 (cell)
 Minneapolis, MN 55455              email: (first name) at the domain

The matrices I am trying to submit are from symmetric eigenvalue
problems in density functional theory calculations.

The matrices are sparse, indefinite, with multiple and clustered
eigenvalues---typical character of Hamiltonian matrices from the
Kohn-Sham equations.

Sparsity structures of the matrices may be viewed at
One can see very nice, kind of self-similar (fractal) sparsity
structures if using higher resolution for the plots.


Yunkai Zhou, Yousef Saad, Murilo L. Tiago and James R. Chelikowsky.

The matrices are obtained using the PARSEC package.

PARSEC is a FORTRAN90 package in density functional theory (DFT)
calculations, it implements the real-space pseudopotential method
(e.g. [1,2]). High order centered finite difference schemes are used
for the discretization of the Laplacian in the Kohn-Sham equations.
PARSEC is developed by a research group lead by Prof. J. R.
Chelikowsky and Prof. Y. Saad.

The Hamiltonian matrices are constructed when self-consistency
in the self-consistent loop is reached.

Some of the matrices have been used in [3, 4].

[1] @Article{cts:94,
  author =	 {J. R. Chelikowsky and N. Troullier and Y. Saad},
  title =	 {Finite-difference-pseudopotential method: Electronic
                  structure calculations without a basis},
  journal =	 {Phys. Rev. Lett.},
  year =	 1994,
  volume =	 72,
  pages =	 {1240-1243}

[2] @Article{che-PDFM00,
  author =	 {J.R. Chelikowsky},
  title =	 {The Pseudopotential-Density Functional Method
                  Applied to Nanostructures},
  journal =	 {J. Phys. D: Appl. Phys.},
  year =	 2000,
  volume =	 33,
  pages =	 {R33--R50}

[3] @TechReport{chebdav,
  author =	 {Y. Zhou and Y. Saad},
  title =	 {A {Chebyshev-Davidson} Algorithm for Large
                  Symmetric Eigenvalue Problems},
  institution =	 {Minnesota Supercomputing Institute, Univ. of
  year =	 {2005},

[4] @TechReport{blkchebdav,
  author =	 {Y. Zhou},
  title =	 {Block-wise Polynomial Filtered {Davidson}-type
                  Subspace Iteration},
  institution =	 {Minnesota Supercomputing Institute, Univ. of
  year =	 {2005},

Displaying collection matrices 21 - 21 of 21 in total
Id Name Group Rows Cols Nonzeros Kind Date Download File
1368 SiO PARSEC 33,401 33,401 1,317,655 Theoretical/Quantum Chemistry Problem 2005 MATLAB Rutherford Boeing Matrix Market