Chebyshev Propagation and Applications to Scattering Problems

Abstract

The Chebyshev operator is a discrete cosine-type propagator that bears many formal similarities with the time propagator.It has some unique and desirable numerical properties that distinguish it as an optimal propagator for a wide variety of quantummechanical studies of molecular systems. In this contribution, we discuss some recent applications of the Chebyshev propagatorto scattering problems, including the calculation of resonances, cumulative reaction probabilities, S-matrix elements, cross-sections,and reaction rates.