| Date: Friday, April 01, 2011
Title: Cartesian Treecode Algorithms for Molecular Dynamics Simulations
Abstract: The focus of this work is on speeding up electrostatic interactions in molecular dynamics (MD) simulations of polar systems. Explicit particle-particle interactions typically cost O(N^2) in computation time which becomes prohibitive for large systems. We will present our work on the development and application of Barnes-Hut/Appel type treecode algorithms aimed at speeding up the computation of coulombic interactions and Ewald sums. We will expound on our present efforts to develop an alternative/addition to the popular particle-mesh Ewald method and present results from MD simulations of liquid methyl chloride that validates the treecode algorithm.
Speaker: Henry Boateng
Institution: University of Michigan
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