Difference between revisions of "GradQuantumSpring2014"
From Predictive Chemistry
(→Planned Topics) |
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* Scripting for Managing El. Structure Calcs |
* Scripting for Managing El. Structure Calcs |
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| + | ** Working with atomistic data |
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* Foundations of Density Functional Theory |
* Foundations of Density Functional Theory |
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* Shortcomings of DFT (reproducing electron number discontinuities) |
* Shortcomings of DFT (reproducing electron number discontinuities) |
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* Coupled-Cluster Expansions |
* Coupled-Cluster Expansions |
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* Perturbation Theory Decomposition of Intermolecular Energies |
* Perturbation Theory Decomposition of Intermolecular Energies |
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| + | * Solvent Effects and Approximations |
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* Quantum and Classical Fluctuation-Dissipation Theorems |
* Quantum and Classical Fluctuation-Dissipation Theorems |
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* Path Integral Formulations |
* Path Integral Formulations |
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Revision as of 16:48, 2 January 2014
Advanced Reference Material: D.R. Yarkony, ed., Modern Electronic Structure Theory, (World Scientific, Singapore, 1995).
Planned Topics
- Scripting for Managing El. Structure Calcs
- Working with atomistic data
- Foundations of Density Functional Theory
- Shortcomings of DFT (reproducing electron number discontinuities)
- Excited States, Rayleigh-Schrodinger Perturbation (compare to MP2)
- Polarizablility and other Dispersion Forces
- Coupled-Cluster Expansions
- Perturbation Theory Decomposition of Intermolecular Energies
- Solvent Effects and Approximations
- Quantum and Classical Fluctuation-Dissipation Theorems
- Path Integral Formulations
