Importance sampling and histogrammic representations of reactivity functions and product distributions in Monte Carlo quasiclassical trajectory calculations

摘要

The application of importance sampling as a variance reduction technique in Monte Carlo quasiclassical trajectory calculations is discussed. Two measures are proposed which quantify the quality of the importance sampling used, and indicate whether further improvements may be obtained by some other choice of importance sampling function. A general procedure for constructing standardized histogrammic representations of differential functions which integrate to the appropriate integral value obtained from a trajectory calculation is presented. Two criteria for rsquo;rsquo;optimumrsquo;rsquo; binning of these histogrammic representations of differential functions are suggested. These are (1) that each bin makes an equal contribution to the integral value, and (2) each bin has the same relative error. Numerical examples illustrating these sampling and binning concepts are provided.