Atomistic Simulation in Mechanics and Physics

Random numbers in molecular simulations, Monte Carlo methods applied to equilibrium systems, Kinetic Monte Carlo methods, Molecular dynamics with simple potentials - equilibrium properties in various ensembles (ENV,NVT,NPT,NσT) and non-equilibrium properties. Simulations with three-body potentials and EAM potentials. Molecular statics. Introduction to quantum mechanical methods, Application to the above methods to defect interactions in solids, structure of surfaces, crystal growth and structure of nanostructures.