Simulations of Coulomb systems with slab geometry using an efficient 3D Ewald summation method
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 the 3d periodic images of the walls is constant inside the simulation cell, with the field produced by the transverse images of the charged plates canceling out. The non-neutral confined electrolyte in an external potential can be simulated using 3d Ewald summation with a suitable renormalization of the electrostatic energy, to remove a divergence, and 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 a particle–particle particle–mesh approach.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Apr 08, 2016
- Source ID
- 10.1063/1.4945560
Entities
People
- Alexandre P dos Santos
- Matheus Girotto
- Yan Levin
Organizations
- Air Force Office of Scientific Research
- Federal University of Rio Grande do Sul
- National Council for Scientific and Technological Development