TY - JOUR
T1 - Parallel subspace iteration method for the sparse symmetric eigenvalue problem
AU - Lombardini, Richard
AU - Poirier, Bill
N1 - Funding Information:
This work was supported by awards from The Welch Foundation (D-1523), Research Corporation, and the Office of Advanced Scientific Computing Research, Mathematical, Information, and Computational Sciences Division of the US Department of Energy, under contract DE-FG03-02ER25534. We gratefully acknowledge use of “Jazz”, a 350-node computing cluster operated by the Mathematics and Computer Science Division at Argonne National Laboratory as part of its Laboratory Computing Resource Center.
PY - 2006/12
Y1 - 2006/12
N2 - A new parallel iterative algorithm for the diagonalization of real sparse symmetric matrices is introduced, which uses a modified subspace iteration method. A novel feature is the preprocessing of the matrix prior to iteration, which allows for a natural parallelization resulting in a great speedup and scalability of the method with respect to the number of compute nodes. The method is applied to Hamiltonian matrices of model systems up to six degrees of freedom, represented in a truncated Weyl-Heisenberg wavelet (or "weylet") basis developed by one of the authors (Poirier). It is shown to accurately determine many thousands of eigenvalues for sparse matrices of the order N ≈ 106, though much larger matrices may also be considered.
AB - A new parallel iterative algorithm for the diagonalization of real sparse symmetric matrices is introduced, which uses a modified subspace iteration method. A novel feature is the preprocessing of the matrix prior to iteration, which allows for a natural parallelization resulting in a great speedup and scalability of the method with respect to the number of compute nodes. The method is applied to Hamiltonian matrices of model systems up to six degrees of freedom, represented in a truncated Weyl-Heisenberg wavelet (or "weylet") basis developed by one of the authors (Poirier). It is shown to accurately determine many thousands of eigenvalues for sparse matrices of the order N ≈ 106, though much larger matrices may also be considered.
KW - Matrix diagonalization
KW - Rovibrational spectroscopy
KW - Schrödinger equation
KW - Weylets
UR - http://www.scopus.com/inward/record.url?scp=33845955293&partnerID=8YFLogxK
U2 - 10.1142/S0219633606002738
DO - 10.1142/S0219633606002738
M3 - Article
AN - SCOPUS:33845955293
SN - 0219-6336
VL - 5
SP - 801
EP - 818
JO - Journal of Theoretical and Computational Chemistry
JF - Journal of Theoretical and Computational Chemistry
IS - 4
ER -