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单词 Verlet list
释义

Verlet list

中文百科

韦尔莱表

韦尔莱表(Verlet tableVerlet list)是分子模拟中常用的一种减少粒子间距离计算量的方法,由法国物理学家卢普·韦尔莱首先提出。

分子模拟中,为减少计算量,通常为体系中每一个粒子规定一个“截断半径”,对于一个粒子,只有当某个其他粒子与其距离处于截断半径以内时才计算它们之间的相互作用。由于粒子间作用力通常都是短程力,这种近似广泛用于蒙特卡洛方法和分子动力学模拟中。然而,当模拟的体系进一步增大时,计算每两个粒子间的距离变得非常耗时,韦尔莱表应运而生。 韦尔莱提出为每一个粒子创建一个列表,用来保存在它截断半径之内的其他粒子的编号,这个列表就称为韦尔莱表。为使韦尔莱表不必每个模拟步长都需要更新,韦尔莱表的构建引入“第二截断半径”'Rv'大于粒子的截断半径'Rc'。例如,对于蒙特卡洛方法,此值为R_v = R_c + 2nd,其中n为韦尔莱表更新步长间隔,d为一步中粒子的最大移动距离,以此保证所有应当计算的粒子都得到统计。更新韦尔莱表的时间复杂度为O(N^2)(N为粒子总数),对于蒙特卡洛方法经优化可达到O(N^{5/3})

英语百科

Verlet list 韦尔莱表

A Verlet list (named after Loup Verlet) is a data structure in molecular dynamics simulations to efficiently maintain a list of all particles within a given cut-off distance of each other.

This method may easily be applied to Monte Carlo simulations. For short-range interactions, a cut-off radius is typically used, beyond which particle interactions are considered "close enough" to zero to be safely ignored. For each particle, a Verlet list is constructed that lists all other particles within the potential cut-off distance, plus some extra distance so that the list may be used for several consecutive Monte Carlo "sweeps" before being updated. If we wish to use the same Verlet list n times before updating, then the cut-off distance for inclusion in the Verlet list should be R_c + 2nd, where R_c is the cut-off distance of the potential, and d is the maximum Monte Carlo step of a single particle. Thus, we will spend of order N^2 time to compute the Verlet lists (N is the total number of particles), but are rewarded with n Monte Carlo "sweeps" of order Nn^2 (instead of NN). Optimizing our choice of n, it can be shown that the O(N^2) problem of Monte Carlo sweeps has been converted to an O(N^{5/3}) problem by using Verlet lists.

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更新时间:2025/6/21 22:14:29