Lecture Notes

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)