Computational Quantum Mechanics of Molecular and Extended Systems

Calendar

lec #	TOPICS	KEY DATES
1	Introduction, Textbook and Notes, Many Body Schrödinger Equation, Density Functional Theory, Examples and Inspiration
2	Electronic Spin, Spin Orbitals, Molecular Orbital Theory, Valence Bond Theory
3	Hartree-Fock Theory, Matrix Manipulations
4	Mathematical Underpinnings, Dirac Notation, G03 Calculations
5	Electronic Classroom Tutorial
6	Solution of Hartree-Fock Equations, Variational Principle, Mean Field Theory	Problem set 1 due
7	Solution of H-F Equations (cont.), Meaning of Eigenvalues, Basis Sets Introduction
8	Gaussian Basis Sets	Problem set 2 due
9	Correlation, CI, MP Perturbation Theories
10	Density Functional Theory (DFT) - Introduction	Problem set 3 due
11	DFT: Solution of Kohn-Sham Equations and Exchange-Correlation Functionals
12	Coupled-Cluster Theories, QCISD, G1, G2	Problem set 4 due
13	G1, G2 (cont.), Comparison, NCSA Teams, Projects	Initial choice of project and literature search due
14	The Plane-wave Pseudopotential Method (PWPP)
15	PWPP (cont.), Introduction to Classical Molecular Dynamics (MD)
16	Car-Parrinello Molecular Dynamics - Method
17	Running the Car-Parrinello Code	Project status report due
18	Car-Parrinello Molecular Dynamics - Applications
19	Embedding, Reaction Field Methods, Solvation, Combined QM/MM	Problem set 5 due
20	Exploring Complex Free Energy Landscapes - Reactivity
21	Computing Reaction Rate Constants	Project finalized
22	Student Final Project Presentations I
23	Student Final Project Presentations II
24	Design of Selective, Sulfur Resistant, Oxidation Automotive Catalysts (Presented by Course Teaching Assistant)