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Fast algorithms for classical X—>0 diffusion-reaction processes

Fabrice Thalmann and Nam-Kyung Lee

Wednesday 15 July 2009, by mcube

Fig1 from 2009_Thalmann_LeeThe Doi formalism treats a reaction-diffusion process as a quantum many-body problem. We use this second-quantized formulation as a starting point to derive a numerical scheme for simulating X—>0 reaction-diffusion processes, following a well-established time discretization procedure. In the case of a reaction zone localized in the configuration space, this formulation provides also a systematic way of designing an optimized, multiple time step algorithm, spending most of the computation time to sample the configurations where the reaction is likely to occur.