The 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 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.
Skip Nav Destination
Research Article| February 18 2009
Fast algorithms for classical diffusion-reaction processes
Fabrice Thalmann, Nam-Kyung Lee; Fast algorithms for classical diffusion-reaction processes. J. Chem. Phys. 21 February 2009; 130 (7): 074102. https://doi.org/10.1063/1.3072706
Download citation file: