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

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. (C) 2004 Elsevier B.V. All rights reserved.