Methodology

There are important methodological considerations underlying the study of thermal transport in nonmetallic solids. Unlike other simulation methods such as applying the Boltzmann transport equation, molecular dynamics can capture nonlinear interactions between particles described by classical interatomic potentials and hence more closely recapitulates the true physical properties of materials. In this chapter, we introduce some popular methods and numerical techniques for classical molecular dynamics, along with a brief discussion of theoretical and physical properties that can be derived from molecular dynamics simulations.