This course aims at introducing students to materials modeling and simulation techniques that cover a wide time and length scales, showing how these methods can be used to predict and understand fundamental material structure. The course lectures will focus on the basics of density functional theory (DFT), classical and ab initio molecular dynamics and cluster expansion method which are nowadays among the most employed theoretical approaches to investigate and predict the properties of materials and nanostructures. The assumptions and approximations that are involved in the modeling frameworks at the various time and length scales will be highlighted. After a theoretical introduction to the methods, the students will learn how to perform simulations for simple test cases and how to interpret the resulting outcomes.

Basics of quantum Mechanics, Solid State Physics

Introduction to many body systems. The basics of Density Functional Theory (DFT): the Hohemberg-Kohn theorems. The Kohn-Sham approach to DFT. Kohn-Sham equations and their numerical solutions. Introduction to classical and ab initio molecular dynamics. Interatomic potentials for atomistic simulations. The embedded atom potential. The cluster expansion method and its application to predict materials phase diagrams. Equilibrium properties from DFT and atomistic calculations. Computer laboratory.

In presenza

Presentazione orale - Presentazione report scritto

P.D.2-2 - Aprile