标题： 动态重新加权用于波动公式估计 显示英文标题

标题： Dynamical reweighting for estimation of fluctuation formulas

摘要： 我们提出一种方差缩减方法，用于通过应用Girsanov定理到Green-Kubo公式中的重要性采样方法来计算分子动力学中的输运系数。 我们通过一个标量参数~$\alpha$优化应用于参考动力学的扰动幅度，并提出一种渐近分析以完全表征长时间行为，从而评估可能的方差缩减效果。 理论结果由数值结果验证，表明该方法在大多数情况下允许一定程度的方差缩减，尽管效果相对较小。 显示英文摘要

摘要： We propose a variance reduction method for calculating transport coefficients in molecular dynamics using an importance sampling method via Girsanov's theorem applied to Green--Kubo's formula. We optimize the magnitude of the perturbation applied to the reference dynamics by means of a scalar parameter~$\alpha$ and propose an asymptotic analysis to fully characterize the long-time behavior in order to evaluate the possible variance reduction. Theoretical results corroborated by numerical results show that this method allows for some reduction in variance, although rather modest in most situations.