GradQuantumSpring2014
From Predictive Chemistry
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
