An example set of lecture notes taken by a student in the course are available in the table below. Courtesy of Rick Rajter. Used with permission.
| lec # | TOPICS |
|---|---|
| 1 | Introduction, Textbook and Notes, Many Body Schrödinger Equation, Density Functional Theory, Examples and Inspiration (PDF) |
| 2 | Electronic Spin, Spin Orbitals, Molecular Orbital Theory, Valence Bond Theory (PDF) |
| 3 | Hartree-Fock Theory, Matrix Manipulations (PDF) |
| 4 | Mathematical Underpinnings, Dirac Notation, G03 Calculations (PDF) |
| 5 | Electronic Classroom Tutorial |
| 6 | Solution of Hartree-Fock Equations, Variational Principle, Mean Field Theory (PDF) |
| 7 | Solution of H-F Equations (cont.), Meaning of Eigenvalues, Basis Sets Introduction (PDF) |
| 8 | Gaussian Basis Sets (PDF) |
| 9 | Correlation, CI, MP Perturbation Theories (PDF) |
| 10 | Density Functional Theory (DFT) - Introduction (PDF) |
| 11 | DFT: Solution of Kohn-Sham Equations and Exchange-Correlation Functionals (PDF) |
| 12 | Coupled-Cluster Theories, QCISD, G1, G2 (PDF) |
| 13 | G1, G2 (cont.), Comparison, NCSA Teams, Projects (PDF) |
| 14 | The Plane-wave Pseudopotential Method (PWPP) (PDF) |
| 15 | PWPP (cont.), Introduction to Classical Molecular Dynamics (MD) |
| 16 | Car-Parrinello Molecular Dynamics - Method (PDF) |
| 17 | Running the Car-Parrinello Code (PDF) |
| 18 | Car-Parrinello Molecular Dynamics - Applications (PDF) |
| 19 | Embedding, Reaction Field Methods, Solvation, Combined QM/MM (PDF) |
| 20 | Exploring Complex Free Energy Landscapes - Reactivity (PDF) |
| 21 | Computing Reaction Rate Constants (PDF) |
| 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) (PDF) |