Solution of phase space diffusion equations using interacting trajectory ensembles

Donoso, Arnaldo; Martens, Craig C.
June 2002
Journal of Chemical Physics;6/22/2002, Vol. 116 Issue 24, p10598
Academic Journal
In this paper, we present a new method for simulating the evolution of the phase space distribution function describing a system coupled to a Markovian thermal bath. The approach is based on the propagation of ensembles of trajectories. Instead of incorporating environmental perturbations as stochastic forces, however, the present method includes these effects by additional deterministic interactions between the ensemble members. The general formalism is developed and tested on model systems describing one-dimensional diffusion, relaxation of a coherently excited harmonic oscillator coupled to a thermal bath, and activated barrier crossing in a bistable potential. Excellent agreement with exact results or approximate theories is obtained in all cases. The method provides an entirely deterministic trajectory-based approach to the solution of condensed phase dynamics and chemical reactions.


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