Efficiency of different numerical methods for solving Redfield equations

The numerical efficiency of different schemes for solving the Liouville-von Neumann equation within multilevel Redfield theory has been studied. Among the tested algorithms are the well-known Runge-Kutta scheme in two differe nt implementations as well as methods especially developed for time propaga tion: the short iterative Arnoldi, Chebyshev, and Newtonian propagators. In addition, an implementation of a symplectic integrator has been studied. F or a simple example of a two-center electron transfer system we discuss som e aspects of the efficiency of these methods to integrate the equations of motion. Overall, for time-independent potentials the Newtonian method is re commended. For time-dependent potentials implementations of the Runge-Kutta algorithm are very efficient. (C) 2001 American Institute of Physics.