On Parallel Nonequilibrium Molecular Dynamics Simulations of Heat Conduction in Heterogeneous Materials with Three-Body Potentials: Si/Ge Superlattice

Abstract

Parallelization strategies for nonequilibrium molecular dynamics (NEMD) simulations of heat conduction in heterogeneous materials are presented. In particular, a previously published algorithm involving the pair decomposition of three-body potentials is extended for heterogeneous materials. In addition, a novel and linear scaling scheme, also based on pair decomposition of three-body terms, is introduced for the calculation of the heat flux. The distributed-computing-based implementation of this algorithm is outlined and its speed-up characteristics are demonstrated to be close to ideal. Example NEMD simulations using the new algorithm are performed for the Si/Ge superlattice based on the three-body Stillinger-Weber potential.