PARSEC matrices, density functional theory. Zhou, Saad, Tiago, Chelikowsky, UMN.
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Yunkai Zhou
Dept. of Computer Science & Eng. http://www.cs.umn.edu/~yunkai
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 cs.umn.edu
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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
http://www-users.cs.umn.edu/~yunkai/matrices/
One can see very nice, kind of self-similar (fractal) sparsity
structures if using higher resolution for the plots.
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Contributors:
Yunkai Zhou, Yousef Saad, Murilo L. Tiago and James R. Chelikowsky.
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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
Minnesota},
year = {2005},
}
[4] @TechReport{blkchebdav,
author = {Y. Zhou},
title = {Block-wise Polynomial Filtered {Davidson}-type
Subspace Iteration},
institution = {Minnesota Supercomputing Institute, Univ. of
Minnesota},
year = {2005},
}
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