Difference between revisions of "GradQuantumSpring2014"

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(Planned Topics)
Line 9: Line 9:
   
 
* Scripting for Managing El. Structure Calcs
 
* Scripting for Managing El. Structure Calcs
  +
** Working with atomistic data
 
* Foundations of Density Functional Theory
 
* Foundations of Density Functional Theory
 
* Shortcomings of DFT (reproducing electron number discontinuities)
 
* Shortcomings of DFT (reproducing electron number discontinuities)
Line 15: Line 16:
 
* Coupled-Cluster Expansions
 
* Coupled-Cluster Expansions
 
* Perturbation Theory Decomposition of Intermolecular Energies
 
* Perturbation Theory Decomposition of Intermolecular Energies
  +
* Solvent Effects and Approximations
 
* Quantum and Classical Fluctuation-Dissipation Theorems
 
* Quantum and Classical Fluctuation-Dissipation Theorems
 
* Path Integral Formulations
 
* Path Integral Formulations

Revision as of 17:48, 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