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The theoretical frameworks of Hartree-Fock theory and density functional theory are presented in this course as approximate methods to solve the many-electron problem.
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English
English [CC]
FREE
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Description
A variety of ways to incorporate electron correlation are discussed. The application of these techniques to calculate the reactivity and spectroscopic properties of chemical systems, in addition to the thermodynamics and kinetics of chemical processes, is emphasized. This course also focuses on cutting edge methods to sample complex hypersurfaces, for reactions in liquids, catalysts and biological systems.
Course content
- Introduction Unlimited
- Electronic Spin, Spin Orbitals, Molecular Orbital Theory, Valence Bond Theory Unlimited
- Hartree-Fock Theory, Matrix Manipulations Unlimited
- Mathematical Underpinnings, Dirac Notation, G03 Calculations Unlimited
- Solution of Hartree-Fock Equations, Variational Principle, Mean Field Theory Unlimited
- Solution of H-F Equations (cont.), Meaning of Eigenvalues, Basis Sets Introduction Unlimited
- Gaussian Basis Sets Unlimited
- Correlation, CI, MP Perturbation Theories Unlimited
- Density Functional Theory (DFT) – Introduction Unlimited
- DFT: Solution of Kohn-Sham Equations and Exchange-Correlation Functionals Unlimited
- Coupled-Cluster Theories, QCISD, G1, G2 Unlimited
- G1, G2 (cont.), Comparison, NCSA Teams, Projects Unlimited
- The Plane-wave Pseudopotential Method (PWPP) Unlimited
- Car-Parrinello Molecular Dynamics – Method Unlimited
- Running the Car-Parrinello Code Unlimited
- Car-Parrinello Molecular Dynamics – Applications Unlimited
- Embedding, Reaction Field Methods, Solvation, Combined QM/MM Unlimited
- Exploring Complex Free Energy Landscapes – Reactivity Unlimited
- Computing Reaction Rate Constants Unlimited
- Design of Selective, Sulfur Resistant, Oxidation Automotive Catalysts Unlimited
Instructor
Massachusetts Institute of Technology
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