Atomistic Modeling of Materials

This class describes the fundamentals of statistical mechanics with a focus on both traditional analytic methods and modern atomistic simulations methods. The class is divided in two parts. (i) Techniques used to calculate interactions at the atomic level are first covered, from simple interatomic potentials to quantum mechanical first-principles methods. (ii) Simulations techniques to sample atomic degrees of freedom for obtaining macroscopic quantities are then discussed, such as Monte Carlo and Molecular Dynamics. The tools presented in class are illustrated with ongoing examples that illustrate how these methods work in concert. Enrollment limited to 40 graduate students.