We illustrate how the Hill relation and the notion of quasi-stationary distribution can be used to analyse the biasing error introduced by many numerical procedures that have been proposed in the literature, in particular in molecular dynamics, to compute mean reaction times between metastable states for Markov processes. The theoretical findings are illustrated on various examples demonstrating the sharpness of the biasing error analysis as well as the applicability of our study to elliptic diffusions.
翻译:我们说明如何利用希尔关系和半静止分布概念来分析文献中提议的许多数字程序,特别是在分子动态方面提出的偏向错误,以计算马尔科夫进程元状态之间的平均反应时间,从各种例子中说明了理论结论,这些例子显示了偏向错误分析的清晰度以及我们研究对椭圆扩散的适用性。