GradQuantumSpring2014

From Predictive Chemistry
Revision as of 17:48, 2 January 2014 by David M. Rogers (talk | contribs) (Planned Topics)

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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