Summer School on Computational Materials Science
2001
University of Illinois, Urbana-Champaign

 

Basics of Quantum Chemistry
Todd Martinez - tjm@spawn.scs.uiuc.edu - University of Illinois, Urbana-Champaign, Chemistry Department, Computational Science and Engineering Program

Outline of Lecture

  1. Fundamentals of Potential Energy Surfaces

  2. Stationary Points, Minima, Transition States, Intersections

  3. Analytic Derivative Methods

  4. Basic Optimization Techniques

  5. Transition State Theory

  6. Equilibrium Formulation

  7. Phase Space / Dynamical Formulations

  8. Quantum Mechanical Variants

  9. Dynamic Corrections / Tunneling Corrections

  10. Multiple Time-Scale Integrators for Classical Dynamics

Lecture 1
Introduction to Quantum Chemistry
  Powerpoint presentation - www - download (438 KB PPT)

Lecture 2
Go large and go long?
  Powerpoint presentation - www - download (1.69 MB PPT)

Lab Exercises & Materials
  Lab: Introduction to NWCHEM Software

 

Last Updated August 9, 2001
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