On the computation of two surface properties by coordinatehyphen;space propagator techniques

摘要

The timehyphen;dependent twohyphen;surface formalism (used to calculate electronic absorption spectra, Raman excitation profiles, etc.) is recast so as to enable the employment of recently developed coordinate space propagator techniques in the computation of the relevant time kernels. Two classes of propagator methods are discussed in connection with the twohyphen;surface problem: matrix multiplication of discretized shorthyphen;time propagators and Monte Carlo path integration. As a nontrivial test case, the matrix multiplication procedure is successfully utilized to extract a high resolution finite temperature electronic absorption spectrum involving displaced onehyphen;dimensional Morse wells.