Artificial intelligence and simulations applied to interatomic potentials

The interatomic potential is a mathematical model that describes the chemistry occurring at the atomic level. It provides a functional mapping between the atomic nuclei coordinates and the total potential energy of a system. This thesis investigates three aspects of interatomic potentials, the first of which is the simulation of materials at the atomic scale using classical molecular dynamics (MD). Molecular dynamics code is used to follow the evolution of a system of discrete particles through time and is employed here to model the bombardment of fullerite films modified with low dose Argon ion impacts. [Continues.]