Basic Atomistic Modeling

Atomistic modeling provides a fundamental description of the materials behavior and materials deformation phenomena. Molecular dynamics simulations represent the numerical implementation to solve the equations of motion of a system of atoms or molecules, resulting in the dynamical trajectories of all particles in the system. The purpose of this chapter is to present an introduction into molecular dynamics modeling and simulation approaches. The discussion includes the physical basics, numerical implementation and examples of atomistic models for specific materials, as well as a brief introduction into multiscale simulation methods. We also review analysis methods, in particular visualization schemes that can be used to extract useful information from large atomistic systems.