- Prerequisite: CHEM 356, NE 332, or PHYS 234
This course discusses the theoretical concepts underlying quantum simulations for molecular systems. The focus of the course will be electronic structure theory and some discussions of vibrational problems and coupled electronic-nuclear motion (non-adiabatic systems). 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. We will subsequently discuss harmonic oscillator models and introduce second quantization for vibrations. We will then go beyond the Born-Oppenheimer approximation and discuss so-called vibronic problems. We will then move on to the technique of second quantization for Fermions (electrons) 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.
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.
As a prerequisite, you should have taken an undergraduate Introduction to Quantum Mechanics: CHEM 356, NE 332, or PHYS 234.
Please remember that the Undergraduate Calendar is always the official source for all course descriptions.