Difference between revisions of "GradQuantumSpring2014"

From Predictive Chemistry
Jump to: navigation, search
(→‎Planned Topics)
Line 1: Line 1:
  +
<BIG>Quantum Mechanics II</BIG>
   
  +
== 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:
 +
== 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, Singapore, 1995).]
  
   
  +
* Primary Literature to be Discussed in Class
  +
* Everything from [[GradQuantumFall2013]]
  +
* [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).]
   
⚫
=== Planned Topics ===
  
  +
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
  
* Scripting for Managing El. Structure Calcs
 
** Working with atomistic data
  
** 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
  
* 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)
  
* Shortcomings of DFT (reproducing electron number discontinuities)
 
* Excited States, Rayleigh-Schrodinger Perturbation (compare to MP2)
  
* Excited States, Rayleigh-Schrodinger Perturbation (compare to MP2)
Line 16: Line 45:
 
* Perturbation Theory Decomposition of Intermolecular Energies
  
* Perturbation Theory Decomposition of Intermolecular Energies
 
* Solvent Effects and Approximations
  
* Solvent Effects and Approximations
  +
** QM/MM methods applicable to the condensed phase
 
* Quantum and Classical Fluctuation-Dissipation Theorems
  
* Quantum and Classical Fluctuation-Dissipation Theorems
 
* Path Integral Formulations
  
* Path Integral Formulations
  +
** Derivation of classical mechanics, Heisenberg and Schrodinger.
  +
** Elementary path integrals
  +
* Optional material: Quaternion representation of rotations and the Dirac equation.

Revision as of 18:17, 2 January 2014

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

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.
Retrieved from "https://www.predictivestatmech.org/w/index.php?title=GradQuantumSpring2014&oldid=124"