Thalmann Fabrice, Lee Nam-Kyung
Institut Charles Sadron, Université de Strasbourg, CNRS UPR 22, 23 rue du Loess, BP 84047, F-67034 Strasbourg Cedex, France.
J Chem Phys. 2009 Feb 21;130(7):074102. doi: 10.1063/1.3072706.
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.
Doi形式体系将反应扩散过程视为一个量子多体问题。我们以这种二次量子化表述为起点，按照一种成熟的时间离散化程序，推导用于模拟X→0反应扩散过程的数值方案。在构型空间中反应区局部化的情况下，这种表述还提供了一种系统的方法来设计优化的多时间步算法，将大部分计算时间用于对反应可能发生的构型进行采样。
