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Interatomic Potentials for Molecular Dynamics Simulations of Materials

Thursday, January 8, 2015 - 10:00am to 1:00pm

Instructors: Judith Harrison and Kathleen Ryan, Chemistry Department, United State Naval Academy
Date: January 8, 2015
Description: The first part of this tutorial will address atomistic simulation of materials. We begin with a brief overview of molecular dynamics (MD) simulations - system configurations, ensembles, thermostats, etc. The main part of the tutorial will be a detailed discussion of the factors that enter into the selection of appropriate potential energy functions. Because the dynamics is governed by the potential, careful consideration of the strengths and weaknesses of any given potential in conjunction with the processes that are to be simulated should be undertaken prior to doing MD simulations.  We will discuss several popular potential energy functions, with special attention given to the bond-order potentials, their strengths and weaknesses, and other considerations for making appropriate choices. The second part of this tutorial will be a “hands-on” session using the popular open-source molecular dynamics simulation package LAMMPS from Sandia National Labs. In this part of the tutorial, several sample MD runs will be undertaken. Visualization and analysis techniques will both be discussed and used to obtain the important quantities from sample MD simulations. In addition, we will examine a few instances of how changing the interatomic potential affects the results.