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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Displaying collection matrices 1 - 20 of 21 in total
Id | Name | Group | Rows | Cols | Nonzeros | Kind | Date | Download File |
---|---|---|---|---|---|---|---|---|
1348 | benzene | PARSEC | 8,219 | 8,219 | 242,669 | Theoretical/Quantum Chemistry Problem | 2005 | MATLAB Rutherford Boeing Matrix Market |
1349 | CO | PARSEC | 221,119 | 221,119 | 7,666,057 | Theoretical/Quantum Chemistry Problem | 2005 | MATLAB Rutherford Boeing Matrix Market |
1350 | Ga10As10H30 | PARSEC | 113,081 | 113,081 | 6,115,633 | Theoretical/Quantum Chemistry Problem | 2005 | MATLAB Rutherford Boeing Matrix Market |
1351 | Ga19As19H42 | PARSEC | 133,123 | 133,123 | 8,884,839 | Theoretical/Quantum Chemistry Problem | 2005 | MATLAB Rutherford Boeing Matrix Market |
1352 | Ga3As3H12 | PARSEC | 61,349 | 61,349 | 5,970,947 | Theoretical/Quantum Chemistry Problem | 2005 | MATLAB Rutherford Boeing Matrix Market |
1353 | Ga41As41H72 | PARSEC | 268,096 | 268,096 | 18,488,476 | Theoretical/Quantum Chemistry Problem | 2005 | MATLAB Rutherford Boeing Matrix Market |
1354 | GaAsH6 | PARSEC | 61,349 | 61,349 | 3,381,809 | Theoretical/Quantum Chemistry Problem | 2005 | MATLAB Rutherford Boeing Matrix Market |
1355 | Ge87H76 | PARSEC | 112,985 | 112,985 | 7,892,195 | Theoretical/Quantum Chemistry Problem | 2005 | MATLAB Rutherford Boeing Matrix Market |
1356 | Ge99H100 | PARSEC | 112,985 | 112,985 | 8,451,395 | Theoretical/Quantum Chemistry Problem | 2005 | MATLAB Rutherford Boeing Matrix Market |
1357 | H2O | PARSEC | 67,024 | 67,024 | 2,216,736 | Theoretical/Quantum Chemistry Problem | 2005 | MATLAB Rutherford Boeing Matrix Market |
1358 | Na5 | PARSEC | 5,832 | 5,832 | 305,630 | Theoretical/Quantum Chemistry Problem | 2005 | MATLAB Rutherford Boeing Matrix Market |
1359 | Si10H16 | PARSEC | 17,077 | 17,077 | 875,923 | Theoretical/Quantum Chemistry Problem | 2005 | MATLAB Rutherford Boeing Matrix Market |
1360 | Si2 | PARSEC | 769 | 769 | 17,801 | Theoretical/Quantum Chemistry Problem | 2005 | MATLAB Rutherford Boeing Matrix Market |
1361 | Si34H36 | PARSEC | 97,569 | 97,569 | 5,156,379 | Theoretical/Quantum Chemistry Problem | 2005 | MATLAB Rutherford Boeing Matrix Market |
1362 | Si41Ge41H72 | PARSEC | 185,639 | 185,639 | 15,011,265 | Theoretical/Quantum Chemistry Problem | 2005 | MATLAB Rutherford Boeing Matrix Market |
1363 | Si5H12 | PARSEC | 19,896 | 19,896 | 738,598 | Theoretical/Quantum Chemistry Problem | 2005 | MATLAB Rutherford Boeing Matrix Market |
1364 | Si87H76 | PARSEC | 240,369 | 240,369 | 10,661,631 | Theoretical/Quantum Chemistry Problem | 2005 | MATLAB Rutherford Boeing Matrix Market |
1365 | SiH4 | PARSEC | 5,041 | 5,041 | 171,903 | Theoretical/Quantum Chemistry Problem | 2005 | MATLAB Rutherford Boeing Matrix Market |
1366 | SiNa | PARSEC | 5,743 | 5,743 | 198,787 | Theoretical/Quantum Chemistry Problem | 2005 | MATLAB Rutherford Boeing Matrix Market |
1367 | SiO2 | PARSEC | 155,331 | 155,331 | 11,283,503 | Theoretical/Quantum Chemistry Problem | 2005 | MATLAB Rutherford Boeing Matrix Market |