GradQuantumSpring2014

Quantum Mechanics II

Meeting Time

• Course Number: CHM 6938-009
• Meeting Times: Tuesdays and Thursdays, 12:30 - 01:45PM
  • No meetings on Mar. 11 or 13 due to USF Spring Break (Mar. 10-15)
• Credit Hours: 3
• CRN: 11305

Advanced Reference Material

• Primary Literature to be Discussed in Class
• Everything from GradQuantumFall2013
• D.R. Yarkony, ed., Modern Electronic Structure Theory, (World Scientific, Singapore, 1995).

The instructor may be reached anytime by phone 4-4298 or email (username: davidrogers on usf.edu).

Course Overview & Objectives

Having mastered the foundations of Quantum Mechanics, this course explores advanced and emerging topics through critical reading of the primary literature. By the end of the course, you will be able to evaluate, propose and carry out critical tests of ideas and methods directly from the literature.

Grading & Due Dates

Your work will be graded based on homework assignments (20%), participation in class discussion (20%), and two exams (30% each).

• TBD

Planned Topics

• Scripting for Managing El. Structure Calcs
  • Working with atomistic data
  • Running large parallel electronic structure calculations
  • The role of basis functions and convergence
• Thermochemistry, chemical reactions and kinetics
• Basic statistics of Boson and Fermion energy distributions - (stat) statistics on top of (QM) statistics.
• Foundations of Density Functional Theory
  • Statistics of an electron gas. The Kohn-Sham decomposition and the resulting alphabet soup of density functionals.
• 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
  • QM/MM methods applicable to the condensed phase
• Quantum and Classical Fluctuation-Dissipation Theorems
• Path Integral Formulations
  • Derivation of classical mechanics, Heisenberg and Schrodinger.
  • Elementary path integrals
• Optional material: Quaternion representation of rotations and the Dirac equation.