TL;DR本文介紹了通過 Langevin 方法計算分子 N 體系統樣本平均值的計算方法,提出了一種具有較高精度的方法減少樣本抽樣的錯誤,並顯示此方法在分子模擬中具有高效性和簡易性。
Abstract
In this article, we focus on the sampling of the configurational
gibbs-boltzmann distribution, that is, the calculation of averages of functions
of the position coordinates of a molecular $N$-body system modelled at constant
temperature. We show how a formal series expansion of the inv