Simulations of Coulomb systems with slab geometry using an efficient 3d Ewald summation method (1801.05735v1)

Abstract: We present a new approach to efficiently simulate electrolytes confined between infinite charged walls using a 3d Ewald summation method. The optimal performance is achieved by separating the electrostatic potential produced by the charged walls from the electrostatic potential of electrolyte. The electric field produced by 3d periodic images of the plates is constant, with the field produced by the transverse images of the charged plates canceling out. We show that under suitable renormalization, the non-neutral electrolyte confined between charged plates can be simulated using 3d Ewald summation with a correction that accounts for the conditional convergence of the resulting lattice sum. The new algorithm is at least an order of magnitude more rapid than the usual simulation methods for the slab geometry and can be further sped up by adopting Particle-Particle Particle-Mesh (P 3 M ) approach.