ab initio and classical methods
The aim of the summer school is to give thorough knowledge of ab initio and classical methods for molecular simulation. The first week will be dedicated to classical molecular simulation. The basic principles will be tackled both for the physical (Michel Mareschal’s lectures) and the numerical (Gabriel Stoltz’s lectures) point of view: various ensembles, numerical schemes, stochastic methods, … For each theme various applied exercises will be proposed. The second week will be dedicated to ab-initio molecular dynamics with an introduction to the density functional theory (DFT). Implementation of ab initio molecular dynamics within the framework of plane wave pseudopotential density functional theory will be given in detail. Specific topics include : Car-Parinello molecular dynamics (CPMD), Path Integral molecular dynamics (PIMD), Tigh-Binding methods, Lean on the fly (LOTF)… Emphasis will be given to problems that can only be tackled using ab-initio molecular dynamics as matter in extreme conditions, or properties related to electronic excitations. The participants will use the Abinit program to perform molecular dynamics : parallelism, calculations of melting temperature, phonons density of state, transport properties, PIMD...