Efficiency of different numerical methods for solving Redfield equations

Details Efficiency of different numerical methods for solving Redfield equations Efficiency of different numerical methods for solving Redfield equations

2000-09-16

arxiv.org/abs/physics/0009059v1

J. Chem. Phys. 114, 1497-1504 (2001)

Physics

Chemical Physics

Scientific paper

10.1063/1.1335656

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 different implementations as well as methods especially developed for time propagation: the Short Iterative Arnoldi, Chebyshev and Newtonian propagators. In addition, an implementation of a symplectic integrator has been studied. For a simple example of a two-center electron transfer system we discuss some aspects of the efficiency of these methods to integrate the equations of motion. Overall for time-independent potentials the Newtonian method is recommended. For time-dependent potentials implementations of the Runge-Kutta algorithm are very efficient.

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