title: Ewald Summation for Molecular Simulations.
abstract: Ewald summation is an important technique for molecular simulation. In this article, expressions are provided for implementing Ewald summation for any inverse power potential in a range of different simulations. Energies, forces, stresses, and Hessian elements as well as truncation errors are considered. Focus is also given to methods for accelerating Ewald summation in Monte Carlo simulations, particularly in the grand canonical ensemble. Ewald techniques are applied to the simulation of CO2 adsorption and diffusion in the metal-organic framework, MOF-5. These simulations show that optimized Ewald summation can provide increased accuracy at similar computational cost compared to that of pair-based methods.
authors.affiliation: Cooperative Research Centre for Greenhouse Gas Technologies (CO2CRC), School of Chemistry, Monash University , Melbourne, VIC 3800, Australia.
authors.forename: Brad A
authors.initials: BA
authors.lastname: Wells
authors.affiliation: Cooperative Research Centre for Greenhouse Gas Technologies (CO2CRC), School of Chemistry, Monash University , Melbourne, VIC 3800, Australia.
authors.forename: Alan L
authors.initials: AL
authors.lastname: Chaffee