Optimal reflection-free complex absorbing potentials for quantum propagation of wave packets

The conditions for optimal reflection-free complex-absorbing potentials (CAPs) are discussed. It is shown that the CAPs as derived from the smooth-exterior-scaling transformation of the Hamiltonian [ J. Phys. B 31 1431 (1998)] serve as optimal reflection-free CAPs (RF CAPs) in wave-packet propagation calculations of open systems. The initial wave packet, Φ(t=0), can be located in the interaction region (as in half collision experiments) where the CAPs have vanished or in the asymptote where V̂_CAP≠0. As we show, the optimal CAPs can be introduced also in the region where the physical potential has not vanished. The unavoided reflections due to the use of a finite number of grid points (or basis functions) are discussed. A simple way to reduce the “edge-grid” reflection effect is described.