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Computational Quantum Mechanics of Molecular and Extended Systems >> Content Detail



Lecture Notes



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
1Introduction, Textbook and Notes, Many Body Schrödinger Equation, Density Functional Theory, Examples and Inspiration (PDF)
2Electronic Spin, Spin Orbitals, Molecular Orbital Theory, Valence Bond Theory (PDF)
3Hartree-Fock Theory, Matrix Manipulations (PDF)
4Mathematical Underpinnings, Dirac Notation, G03 Calculations (PDF)
5Electronic Classroom Tutorial
6Solution of Hartree-Fock Equations, Variational Principle, Mean Field Theory (PDF)
7Solution of H-F Equations (cont.), Meaning of Eigenvalues, Basis Sets Introduction (PDF)
8Gaussian Basis Sets (PDF)
9Correlation, CI, MP Perturbation Theories (PDF)
10Density Functional Theory (DFT) - Introduction (PDF)
11DFT: Solution of Kohn-Sham Equations and Exchange-Correlation Functionals (PDF)
12Coupled-Cluster Theories, QCISD, G1, G2 (PDF)
13G1, G2 (cont.), Comparison, NCSA Teams, Projects (PDF)
14The Plane-wave Pseudopotential Method (PWPP) (PDF)
15PWPP (cont.), Introduction to Classical Molecular Dynamics (MD)
16Car-Parrinello Molecular Dynamics - Method (PDF)
17Running the Car-Parrinello Code (PDF)
18Car-Parrinello Molecular Dynamics - Applications (PDF)
19Embedding, Reaction Field Methods, Solvation, Combined QM/MM (PDF)
20Exploring Complex Free Energy Landscapes - Reactivity (PDF)
21Computing Reaction Rate Constants (PDF)
22Student Final Project Presentations I
23Student Final Project Presentations II
24Design of Selective, Sulfur Resistant, Oxidation Automotive Catalysts (Presented by Course Teaching Assistant) (PDF)

 








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