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A Lanczos-powered Implementation of the Faber polynomial quantum time propagator for reaction probabilities

Rasmussen, Anthony J. & Smith, Sean C. (2004) A Lanczos-powered Implementation of the Faber polynomial quantum time propagator for reaction probabilities. Chemical Physics Letters, 387(4-6), pp. 277-282.

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Abstract

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: Journal Article
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
Subjects: Australian and New Zealand Standard Research Classification > MATHEMATICAL SCIENCES (010000) > NUMERICAL AND COMPUTATIONAL MATHEMATICS (010300) > Numerical Analysis (010301)
Australian and New Zealand Standard Research Classification > CHEMICAL SCIENCE (030000) > THEORETICAL AND COMPUTATIONAL CHEMISTRY (030700) > Reaction Kinetics and Dynamics (030703)
Australian and New Zealand Standard Research Classification > CHEMICAL SCIENCE (030000) > THEORETICAL AND COMPUTATIONAL CHEMISTRY (030700) > Quantum Chemistry (030701)
Divisions: Past > QUT Faculties & Divisions > Faculty of Science and Technology
Copyright Owner: Copyright 2004 Elsevier
Copyright Statement: Reproduced in accordance with the copyright policy of the publisher.
Deposited On: 11 Jun 2004
Last Modified: 11 Aug 2011 03:32

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