Computational Quantum Mechanics of Molecular and Extended Systems
MIT OpenCourseWare offers this advanced chemistry course on the quantum mechanical methods used to model molecules and materials. It covers Hartree-Fock theory and density functional theory as approximate solutions to the many-electron problem, along with several approaches to incorporating electron correlation. Lectures connect these frameworks to real calculations: predicting reactivity, interpreting spectroscopic properties, and modeling the thermodynamics and kinetics of chemical reactions. Later sessions turn to methods for sampling complex potential energy surfaces, applied to reactions in solution, at catalytic surfaces, and in biological systems. Materials include lecture notes and problem sets from MIT's curriculum, free to access under an open license, with no certificate offered. The course assumes prior background in quantum chemistry and is aimed at graduate-level study, walking through the mathematical machinery chemists actually use to simulate molecular behavior rather than treating quantum mechanics as pure theory.