Course Offerings: Theoretical

CHEM 740/7400 - Quantum Molecular Dynamics

Semester: Winter 2019 Professor: P.N. Roy | Discipline: Theoretical | Campus: Waterloo
This reading course provides an introduction to Quantum Molecular Dynamics approaches and their applications. A review of essential concepts of statistical mechanics will first be covered and the Feynman path integral formulation of quantum statistical mechanics will be introduced. Simulation techniques such as path integral Monte Carlo and path integral molecular dynamics will be discussed and illustrated with ...

CHEM 740/7400-01 - Quantum Mechanics in Chemistry

Semester: Fall 2018 Professor: M. Nooijen | Discipline: Theoretical | Campus: Waterloo
In the Fall 2018 term, the focus of the course will be electronic structure theory. The course will cover a description of the basic electronic structure problem introducing an atomic orbital basis set, Slater determinants and the Slater-Condon rules. Then we will cover Hartree-Fock theory in fair detail, and briefly discuss density functional theory, in analogy to Hartree-Fock. In 2018 the course will also include a discussion of mean field methods for periodic systems (solids). We will ...