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



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Calendar

lec #TOPICSKEY DATES
1Introduction, Textbook and Notes, Many Body Schrödinger Equation, Density Functional Theory, Examples and Inspiration
2Electronic Spin, Spin Orbitals, Molecular Orbital Theory, Valence Bond Theory
3Hartree-Fock Theory, Matrix Manipulations
4Mathematical Underpinnings, Dirac Notation, G03 Calculations
5Electronic Classroom Tutorial
6Solution of Hartree-Fock Equations, Variational Principle, Mean Field TheoryProblem set 1 due
7Solution of H-F Equations (cont.), Meaning of Eigenvalues, Basis Sets Introduction
8Gaussian Basis SetsProblem set 2 due
9Correlation, CI, MP Perturbation Theories
10Density Functional Theory (DFT) - IntroductionProblem set 3 due
11DFT: Solution of Kohn-Sham Equations and Exchange-Correlation Functionals
12Coupled-Cluster Theories, QCISD, G1, G2Problem set 4 due
13G1, G2 (cont.), Comparison, NCSA Teams, ProjectsInitial choice of project and literature search due
14The Plane-wave Pseudopotential Method (PWPP)
15PWPP (cont.), Introduction to Classical Molecular Dynamics (MD)
16Car-Parrinello Molecular Dynamics - Method
17Running the Car-Parrinello CodeProject status report due
18Car-Parrinello Molecular Dynamics - Applications
19Embedding, Reaction Field Methods, Solvation, Combined QM/MMProblem set 5 due
20Exploring Complex Free Energy Landscapes - Reactivity
21Computing Reaction Rate ConstantsProject finalized
22Student Final Project Presentations I
23Student Final Project Presentations II
24Design of Selective, Sulfur Resistant, Oxidation Automotive Catalysts (Presented by Course Teaching Assistant)

 








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