Cell Lists Method Based on Doubly Linked Lists for Monte Carlo Simulation

Abstract

A cell lists method based on doubly linked lists and with complexity O(N) is developed for particle deletion and insertion in reaction ensemble Monte Carlo simulation. Because the random move in Metropolis algorithm can be reduced to particle deletion at old position and particle insertion at new position, so this method can be also used in Metropolis algorithm. In addition, nonlocal move, common in Monte Carlo simulation of polymers, such as kink-jump, pivot, reptation move and the retrace and regrow of chains in configurational biased Monte Carlo often cause the failure of Verlet lists method because the large displacement in these nonlocal moves will exceed Verlet cutoff radius. So we also use cell lists method based on doubly linked lists to achieve nonlocal move in this study.