Summer school “Modélisation des Matériaux” – Istres July 15-19, 2019
The second thematic school organized by the GdR CNRS n ° 3532 ” Materials Modeling” will take place in Istres from 15 to 19 July 2019. The goal of this school is to give the necessary tools to theoretical researchers whose common denominator is to model realistic materials, i.e. under conditions close to experimental observations, or even to conditions and properties of applications. In this context, the program will propose lectures devoted to the numerical methods resulting from different approaches at the atomic scale, with a particular interest in the coupling between different methods combining electronic structure (DFT, Tight-Binding) and statistical physics (Monte Carlo , Molecular dynamics), and in the problems related to multi-scale approaches. It will also focus on probabilistic mathematical methods of quantifying uncertainties in numerical codes involving a large number of variables or parameters. Finally, it will critically address recent developments in machine learning methods.
The contours and content of the school obey a principle of the type “what method for what material and what phenomenon or mechanism”. It will therefore be necessary to decline the different types of methods both by class of material (metallic, covalent, ionic) and of mechanism (transport, point and extended defects, germination / growth, plasticity), then to show how to make them communicate with each other different scales (coupling or chaining) and to quantify the uncertainties. The adopted format is that of a series of basic courses on the different methods (atomistic, statistical physics, non-equilibrium methods, continuous methods, uncertainty evaluation methods) which will be completed by application workshops by types of material and / or specific phenomena. The aim is that each participant will be able, at the end of the school, to master concretely all the steps of a multi-scale modeling approach, and to be able to put them into practice.