A spectral filter approach to the wave operator treatment of large matrix eigenvalue problems
| Autor: | Georges Jolicard, J. P. Killingbeck, Alain Grosjean |
|---|---|
| Rok vydání: | 1996 |
| Předmět: |
Momentum operator
Iterative method Computation Mathematical analysis General Physics and Astronomy Matrix (mathematics) symbols.namesake Active space Quantum mechanics symbols Physical and Theoretical Chemistry Oscillator system Hamiltonian (quantum mechanics) Eigenvalues and eigenvectors Mathematics |
| Zdroj: | The Journal of Chemical Physics. 105:5939-5944 |
| ISSN: | 1089-7690 0021-9606 |
| DOI: | 10.1063/1.472434 |
| Popis: | A Green function filter operator (H−E.1)−1 is used within a wave operator iterative method for the computation of interior eigenvalues of large Hamiltonian matrices. Test calculations on a coupled oscillator system show a significant improvement in the convergence of the wave operator iterative method when the filter is used with a one‐dimensional active space. Less convincing results are obtained with multidimensional active spaces involving several states in near resonance; other filter functions such as (H−E.1)−2 seem to be more suitable for this case. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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