A highly accurate and efficient algorithm for electrostatic interactions of charged particles confined by parallel metallic plates

摘要

We present an accurate and efficient algorithm to calculate the electrostatic interaction of charged point particles with partially periodic boundary conditions that are confined along the non-periodic direction by two parallel metallic plates. The method preserves the original boundary conditions, leading to an exact solution of the problem. In addition, the scaling complexity is quasilinear O(N ln(N)), where N is the number of particles in the simulation box. Based on the superposition principle in electrostatics, the problem is split into two electrostatic problems where each can be calculated by the appropriate Poisson solver. The method is applied to NaCl ultra-thin films where its dielectric response with respect to an external bias voltage is investigated. Furthermore, the total charge induced on the metallic boundaries can be calculated to an arbitrary precision. Published by AIP Publishing.