CHEM 7870 - Computational Methods of Physical Chemistry

Fall. 4 credits. Letter grades only.

Prerequisite: one year of undergraduate physical chemistry, three semesters of calculus, and one year of college physics. The course is suitable for graduate students in chemistry and related fields, and for motivated undergraduates, including but not limited to chemistry majors.

M.A. Hines.

This course will introduce students to analytical and computational methods useful for graduate-level research in both experimental and theoretical physical chemistry. These methods will be developed in Mathematica and will be used to explore interesting topics in quantum mechanics and statistical mechanics. The goal of this course is to bridge the gap between the analytical techniques taught in introductory courses and the computational (and visualization) methods required for modern research problems. Topics explored will include: Scientific Programming and Visualization, Numerical Solution of the Schrödinger Equation, Variational Methods, Linear and Nonlinear Optimization Techniques, Self-Consistent Field Solutions to the Hartree-Fock Equations, Stochastic/Monte Carlo Methods, 2D Ising Model, and Molecular Dynamics. No previous programming experience will be assumed.