CHEM 400: Quantum Mechanics in Chemistry

  • Prerequisite: CHEM 356 or introductory quantum physics

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 also discuss the essentials of Density Functional Theory. We will then move on to the technique of second quantization and discuss techniques to include electron correlation: Configuration Interaction, Coupled Cluster, Multiconfiguration SCF, methods for excited states. If time permits we will also discuss vibronic models, going beyond the Born-Oppenheimer approximation. It is my intention that students will write their own (simple) programs to do actual calculations.  

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.

Please remember that the Undergraduate Calendar is always the official source for all course descriptions.