Difference between revisions of "GradQuantumSpring2014"

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* Meeting Times: Tuesdays and Thursdays, 12:30 - 01:45PM
  
* Meeting Times: Tuesdays and Thursdays, 12:30 - 01:45PM
 
** No meetings on Mar. 11 or 13 due to USF Spring Break (Mar. 10-15)
  
** No meetings on Mar. 11 or 13 due to USF Spring Break (Mar. 10-15)
  +
** Midterm: Thursday, February 20, 12:30-13:45 (regular class time)
  +
** Final: Thursday, May 1, 10:00-12:00 (following USF finals schedule)
 
* Credit Hours: 3
  
* Credit Hours: 3
 
* CRN: 11305
  
* CRN: 11305
Line 27: Line 29:
 
Your work will be graded based on homework assignments (20%), participation in class discussion (20%), and two exams (30% each).
  
Your work will be graded based on homework assignments (20%), participation in class discussion (20%), and two exams (30% each).
   
−
* TBD
  
  +
* [[DFTpy|Homework 3 - DFT]] Due Thurs., Apr. 10
   
 
== Planned Topics ==
  
== Planned Topics ==
   
  +
=== Phase I ===
  +
  +
Topics:
  ⚫
* Thermochemistry, chemical reactions and kinetics
 
* 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
  
** Running large parallel electronic structure calculations
 
** The role of basis functions and convergence
  
** 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.
  
* 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.
  
  +
References:
⚫
* Shortcomings of DFT (reproducing electron number discontinuities)
  
  +
* [http://www.lct.jussieu.fr/manuels/Gaussian03/g_whitepap/thermo/thermo.pdf Thermochemistry in Gaussian]
  +
* [https://materialsproject.org Materials Project]
  +
** [http://prb.aps.org/abstract/PRB/v82/i7/e075122 Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds]
  +
* [http://icole.mut-es.ac.ir/downloads/Sci_Sec/W1/Einstein%201917.pdf On the quantum theory of radiation]
  +
** [http://www.robeson.k12.nc.us/cms/lib6/NC01000307/Centricity/Domain/1160/_Files/AP%20Physics/Article%208/Rereading%20Einstein%20on%20Radiation.pdf Rereading Einstein on Radiation]
  +
  +
=== Phase II ===
  +
  +
Topics:
 
* Excited States, Rayleigh-Schrodinger Perturbation (compare to MP2)
  
* Excited States, Rayleigh-Schrodinger Perturbation (compare to MP2)
 
* Polarizablility and other Dispersion Forces
  
* Polarizablility and other Dispersion Forces
 
* Coupled-Cluster Expansions
  
* Coupled-Cluster Expansions
 
* Perturbation Theory Decomposition of Intermolecular Energies
  
* Perturbation Theory Decomposition of Intermolecular Energies
  +
  +
References:
  +
* Bes, Chapter 8.1-8.3
  +
* [[File:multipoles.pdf Multipole Electrostatic Interactions]]
  +
* [http://pubs.acs.org/doi/abs/10.1021/jp0484332 Temperature and Pressure Dependence of the AMOEBA Water Model]
  +
* [http://onlinelibrary.wiley.com/doi/10.1002/qua.560290520/abstract Intermolecular Forces in Van der Waals Dimers]
  +
* [http://dx.doi.org/10.1016/j.cplett.2005.12.080 Polarization damping in halide–water dimers]
  +
* [http://pubs.acs.org/doi/abs/10.1021/cr00031a008 Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes] (sections 1-3 and 7)
  +
  +
=== Phase III ===
  +
  +
Topics:
  ⚫
* 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)
 
* Solvent Effects and Approximations
  
* Solvent Effects and Approximations
 
** QM/MM methods applicable to the condensed phase
  
** QM/MM methods applicable to the condensed phase
⚫
* Quantum and Classical Fluctuation-Dissipation Theorems
  
  +
  +
References:
  +
* [http://www.nobelprize.org/nobel_prizes/chemistry/laureates/1998/kohn-lecture.pdf 1998 Nobel Prize Lecture]
  +
* [http://prola.aps.org/abstract/PR/v136/i3B/pB864_1 Inhomogeneous Electron Gas]
  +
* [http://dx.doi.org/10.1016/j.cpc.2012.06.016 Issues and challenges in orbital-free density functional calculations]
  +
* [http://pubs.acs.org/doi/abs/10.1021/ct100738h MSCALE: A General Utility for Multiscale Modeling]
  +
* [http://pubs.acs.org/doi/full/10.1021/ct300493y Improving Generalized Born Models by Exploiting Connections to Polarizable Continuum Models. II. Corrections for Salt Effects]
  +
  +
=== Phase IV ===
  +
  +
Topics:
 
* Path Integral Formulations
  
* Path Integral Formulations
 
** Derivation of classical mechanics, Heisenberg and Schrodinger.
  
** Derivation of classical mechanics, Heisenberg and Schrodinger.
 
** Elementary path integrals
  
** Elementary path integrals
  ⚫
* Quantum and Classical Fluctuation-Dissipation Theorems
 
* Optional material: Quaternion representation of rotations and the Dirac equation.
  
* Optional material: Quaternion representation of rotations and the Dirac equation.
  +
  +
References:
  +
* [http://scitation.aip.org/content/aapt/journal/ajp/71/2/10.1119/1.1522700 Reforming the Mathematical Language of Physics]
  +
** [http://scitation.aip.org/content/aip/journal/jmp/16/3/10.1063/1.522555 Consistency in the formulation of the Dirac, Pauli, and Schrödinger theories]
  +
*[http://dx.doi.org/10.1063/1.477102 Spectroscopic and Dielectric Properties of Liquid Water: A Molecular Dynamics Simulation Study]

Latest revision as of 12:23, 11 April 2014

Quantum Mechanics II

Course Info

  • 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)
    • Midterm: Thursday, February 20, 12:30-13:45 (regular class time)
    • Final: Thursday, May 1, 10:00-12:00 (following USF finals schedule)
  • 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).

Planned Topics

Phase I

Topics:

  • Thermochemistry, chemical reactions and kinetics
  • Scripting for Managing El. Structure Calcs
    • Working with atomistic data
    • Running large parallel electronic structure calculations
    • The role of basis functions and convergence
  • Basic statistics of Boson and Fermion energy distributions - (stat) statistics on top of (QM) statistics.

References:

Phase II

Topics:

  • Excited States, Rayleigh-Schrodinger Perturbation (compare to MP2)
  • Polarizablility and other Dispersion Forces
  • Coupled-Cluster Expansions
  • Perturbation Theory Decomposition of Intermolecular Energies

References:

Phase III

Topics:

  • 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)
  • Solvent Effects and Approximations
    • QM/MM methods applicable to the condensed phase

References:

Phase IV

Topics:

  • Path Integral Formulations
    • Derivation of classical mechanics, Heisenberg and Schrodinger.
    • Elementary path integrals
  • Quantum and Classical Fluctuation-Dissipation Theorems
  • Optional material: Quaternion representation of rotations and the Dirac equation.

References:

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