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.
Lecture notes files.
| 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) |
