## Group PARSEC

Group Description |
PARSEC matrices, density functional theory. Zhou, Saad, Tiago, Chelikowsky, UMN. ------------------------------------------------------------------ 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 ------------------------------------------------------------------ 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. ------------------------------------------------------------------ Contributors: 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 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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