Atomistic Modeling of Materials

3 units

This course will provide a hands-on experience using atomic scale computational methods to model, understand and predict the properties of real materials. It will cover modeling using classical force-fields, quantum-mechanical electronic structure methods such as density functional theory, molecular dynamics simulations, and Monte Carlo methods. The basic background of these methods along with examples of their use for calculating properties of real materials will be covered in the lectures. Atomistic materials modeling codes will be used to calculate various material properties.