Improved local lattice Monte Carlo simulation for charged systems

摘要

Maggs and Rossetto [Phys. Rev. Lett. 88, 196402 (2002)] proposed a local lattice Monte Carlo algorithm for simulating charged systems based on Gauss's law, which scales with the particle number N as O(N). This method includes two degrees of freedom: the configuration of the mobile charged particles and the electric field. In this work, we consider two important issues in the implementation of the method, the acceptance rate of configurational change (particle move) and the ergodicity in the phase space sampled by the electric field. We propose a simple method to improve the acceptance rate of particle moves based on the superposition principle for electric field. Furthermore, we introduce an additional updating step for the field, named "open-circuit update," to ensure that the system is fully ergodic under periodic boundary conditions. We apply this improved local Monte Carlo simulation to an electrolyte solution confined between two low dielectric plates. The results show excellent agreement with previous theoretical work. Published by AIP Publishing.