Difference between revisions of "GradQuantumSpring2014"
From Predictive Chemistry
(Created page with " Advanced Reference Material: [http://usf.eblib.com.ezproxy.lib.usf.edu/patron/FullRecord.aspx?p=1214609 D.R. Yarkony, ed., Modern Electronic Structure Theory, (World Scientific,…") |
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Advanced Reference Material: |
Advanced Reference Material: |
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[http://usf.eblib.com.ezproxy.lib.usf.edu/patron/FullRecord.aspx?p=1214609 D.R. Yarkony, ed., Modern Electronic Structure Theory, (World Scientific, Singapore, 1995).] |
[http://usf.eblib.com.ezproxy.lib.usf.edu/patron/FullRecord.aspx?p=1214609 D.R. Yarkony, ed., Modern Electronic Structure Theory, (World Scientific, Singapore, 1995).] |
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| + | === Planned Topics === |
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| + | * Scripting for Managing El. Structure Calcs |
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| + | * Foundations of Density Functional Theory |
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| + | * Shortcomings of DFT (reproducing electron number discontinuities) |
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| + | * Excited States, Rayleigh-Schrodinger Perturbation (compare to MP2) |
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| + | * Polarizablility and other Dispersion Forces |
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| + | * Coupled-Cluster Expansions |
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| + | * Perturbation Theory Decomposition of Intermolecular Energies |
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| + | * Quantum and Classical Fluctuation-Dissipation Theorems |
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| + | * Path Integral Formulations |
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Revision as of 17:45, 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
- 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
- Quantum and Classical Fluctuation-Dissipation Theorems
- Path Integral Formulations
