CHEM 740/7400 - Quantum Mechanics in Chemistry
Semester: Winter 2021Professor: M. Nooijen | Discipline: Theoretical | Campus: Waterloo
The focus of the course will be electronic structure theory with a smaller section on vibronic coupling. 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. We will move on to the technique of second quantization and we will first cover vibrational problems, inclucing vibronic coupling, going beyond the Born-Oppenheimer approximation. Then we will return to electronic structure theory and discuss techniques to include electron correlation: Configuration Interaction, Coupled Cluster, Multiconfiguration SCF, methods for excited states. Second quantized methods, Wick’s theorem and (perhaps) diagrammatic techniques will be discussed. It is my intention that students will write their own (simple) programs to do actual calculations. At the end of class we will discuss some of the state of the art methods in quantum chemistry.
The first half of the course will use the book “modern Quantum Chemistry” by Szabo and Ostlund. More reading material will be provided as the course continues.
The course will have extensive assignments that will be graded. Students are encouraged to collaborate on assignments. There will not be a midterm or final exam.
- Tue: 10:00 am - 11:20 am in Remote
- Thu: 10:00 am - 11:20 am in Remote