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


Basics of Quantum Chemistry

Todd Martinez - - 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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