A Lanczos-powered Implementation of the Faber polynomial quantum time propagator for reaction probabilities
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Description
Complementing our recent work on subspace wavepacket propagation [Chem. Phys. Lett. 336 (2001) 149], we introduce a Lanczos-based implementation of the Faber polynomial quantum long-time propagator. The original version [J. Chem. Phys. 101 (1994) 10493] implicitly handles non-Hermitian Hamiltonians, that is, those perturbed by imaginary absorbing potentials to handle unwanted reflection effects. However, like many wavepacket propagation schemes, it encounters a bottleneck associated with dense matrix–vector multiplications. Our implementation seeks to reduce the quantity of such costly operations without sacrificing numerical accuracy. For some benchmark scattering problems, our approach compares favourably with the original.
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| ID Code: | 201 |
|---|---|
| Item Type: | Contribution to Journal (Journal Article) |
| Refereed: | Yes |
| Keywords: | Faber polynomials, quantum time propagator, wavepacket, reaction dynamics, complex, symmetric matrix, Lanczos algorithm |
| DOI: | 10.1016/j.cplett.2004.02.033 |
| ISSN: | 0009-2614 |
| Pure ID: | 60070757 |
| Divisions: | Past > QUT Faculties & Divisions > Faculty of Science and Technology Past > QUT Faculties & Divisions > Division of Technology, Information and Library Services Past > Research Centres > CRC for Diagnostics Current > Research Centres > High Performance Computing and Research Support |
| Copyright Owner: | Copyright 2004 Elsevier |
| Copyright Statement: | Reproduced in accordance with the copyright policy of the publisher. |
| Deposited On: | 11 Jun 2004 00:00 |
| Last Modified: | 03 Mar 2024 07:48 |
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