| 1 |
Introduction, Textbook and Notes, Many Body Schrödinger Equation, Density Functional Theory, Examples and Inspiration |
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| 2 |
Electronic Spin, Spin Orbitals, Molecular Orbital Theory, Valence Bond Theory |
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| 3 |
Hartree-Fock Theory, Matrix Manipulations |
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| 4 |
Mathematical Underpinnings, Dirac Notation, G03 Calculations |
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| 5 |
Electronic Classroom Tutorial |
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| 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 |
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| 8 |
Gaussian Basis Sets |
Problem set 2 due |
| 9 |
Correlation, CI, MP Perturbation Theories |
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| 10 |
Density Functional Theory (DFT) - Introduction |
Problem set 3 due |
| 11 |
DFT: Solution of Kohn-Sham Equations and Exchange-Correlation Functionals |
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| 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) |
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| 15 |
PWPP (cont.), Introduction to Classical Molecular Dynamics (MD) |
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| 16 |
Car-Parrinello Molecular Dynamics - Method |
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| 17 |
Running the Car-Parrinello Code |
Project status report due |
| 18 |
Car-Parrinello Molecular Dynamics - Applications |
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| 19 |
Embedding, Reaction Field Methods, Solvation, Combined QM/MM |
Problem set 5 due |
| 20 |
Exploring Complex Free Energy Landscapes - Reactivity |
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| 21 |
Computing Reaction Rate Constants |
Project finalized |
| 22 |
Student Final Project Presentations I |
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| 23 |
Student Final Project Presentations II |
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| 24 |
Design of Selective, Sulfur Resistant, Oxidation Automotive Catalysts (Presented by Course Teaching Assistant) |
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