Ewald summation for molecular simulations

Bradley Arthur Wells, Alan Loyd Chaffee

Research output: Contribution to journalArticleResearchpeer-review

45 Citations (Scopus)

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
Original languageEnglish
Pages (from-to)3684-3695
Number of pages12
JournalJournal of Chemical Theory and Computation
Volume11
Issue number8
DOIs
Publication statusPublished - 2015

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