The optimum cut-off radius in Monte Carlo simulation of Yukawa potential point particles

Abstract

In this paper, infinite systems of point particles with Yukawa potential and periodic boundary conditions are simulated using Monte Carlo technique in three dimensions. Because of the short range nature of the Yukawa potential, cut-off radius rcut is considered in calculations (i.e, for each particle i, the effect of the other particles on it inside a sphere of radius rcut is taken into account). The cut-off radius used in Monte Carlo simulation affects the physical behavior of the system being simulated. A sequence of rcut values are used. When the change in the total potential energy becomes negligible, the optimum value of the cut-off radius is determined. This value is found to be independent of density and temperature in the NVT-ensemble case.