CHEM 740/7400-01 - Quantum Mechanics in Chemistry

Semester: Fall 2018

Professor: M. Nooijen | Discipline: Theoretical | Campus: Waterloo

Description

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 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. 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, e.g. MREOM-CC developed in the Nooijen group.

Materials

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.

Evaluation

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.

Lab/Project

No lab or project details provided.

Schedule

  • Tue: 11:30 am - 12:50 pm in QNC 2501 (Waterloo only)
  • Thu: 11:30 am - 12:50 pm in QNC 2501 (Waterloo only)

Office Hours

No office hours provided.