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)