HO2 rovibrational eigenvalue studies for nonzero angular momentum
| Autor: | Xudong T. Wu, Edward F. Hayes |
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| Rok vydání: | 1997 |
| Předmět: |
Physics
Angular momentum Hamiltonian matrix Iterative method Parallel algorithm General Physics and Astronomy symbols.namesake Lanczos resampling Computational chemistry symbols Applied mathematics Physical and Theoretical Chemistry Hamiltonian (quantum mechanics) Eigenvalues and eigenvectors Sparse matrix |
| Zdroj: | The Journal of Chemical Physics. 107:2705-2719 |
| ISSN: | 1089-7690 0021-9606 |
| DOI: | 10.1063/1.474630 |
| Popis: | An efficient parallel algorithm is reported for determining all bound rovibrational energy levels for the HO2 molecule for nonzero angular momentum values, J=1, 2, and 3. Performance tests on the CRAY T3D indicate that the algorithm scales almost linearly when up to 128 processors are used. Sustained performance levels of up to 3.8 Gflops have been achieved using 128 processors for J=3. The algorithm uses a direct product discrete variable representation (DVR) basis and the implicitly restarted Lanczos method (IRLM) of Sorensen to compute the eigenvalues of the polyatomic Hamiltonian. Since the IRLM is an iterative method, it does not require storage of the full Hamiltonian matrix—it only requires the multiplication of the Hamiltonian matrix by a vector. When the IRLM is combined with a formulation such as DVR, which produces a very sparse matrix, both memory and computation times can be reduced dramatically. This algorithm has the potential to achieve even higher performance levels for larger values of t... |
| Databáze: | OpenAIRE |
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