Computational Chemistry

Catalog description

Introduction to computational methods for studying chemical systems ranging from the structure of molecules and their chemical bonds to large ensembles of interacting molecules (e.g. in solution). The course will discuss the quantum mechanical and thermodynamic theories behind a variety of important algorithms including Hartree-Fock, density functional theory (DFT), Monte Carlo sampling, and molecular dynamics. Students will learn how to perform calculations using their own simple codes and advanced software packages, as well as how to assess the validity of their simulations using the underlying theories. This course is designed for upper-level undergraduates and graduate students. Specifically, CHEM 1140 (or another course in quantum mechanics) is required. Prior knowledge of basic programming will be very important. Knowledge of basic linear algebra will be helpful, but not required.