Fast algorithms for classical X-->0 diffusion-reaction processes.
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 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.
Thalmann
Fabrice
F
Institut Charles Sadron, Université de Strasbourg, CNRS UPR 22, 23 rue du Loess, BP 84047, F-67034 Strasbourg Cedex, France. thalmann@ics.u-strasbg.fr
Lee
Nam-Kyung
NK
D000465:Algorithms; D004058:Diffusion; D008024:Ligands; D008956:Models, Chemical; D013997:Time Factors
D008024:Ligands