Introduction to first-principle simulation of molecular systems

Abstract

First-principle molecular simulation aims at computing the physical and chemical properties of a molecule, or more generally of a material system, from the fundamental laws of quantum mechanics. It is widely used in various application fields ranging from quantum chemistry to materials science and molecular biology, and is the source of many very interesting and challenging mathematical and numerical problems. This chapter is an elementary introduction to this field, covering some modeling, mathematical, and numerical aspects.