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Title

Computational Chemistry
Author

Hannes Jonsson
Organization: University of Washington
Department: Chemistry
Education level

Graduate
Objectives

There are two main goals for this course. On the one hand the students learn how computers can be used for scientific calculations, and on the other hand the students get reinforcement, through computational exercises, of several concepts they have encountered in previous chemistry and physics classes. The students work with research level computers and software and should come out of the course with knowledge of what can be done, as well as an idea of what the current limitations are on numerical computations in chemistry.
Materials

  • The Mathematica Book by Stephen Wolfram
  • Mathematica for Scientists and Engineers by Bahder
  • Computer Simulations of Liquids by Allen and Tildesley
  • Numerical Recipes by Press et. al.
Description

Various principles and techniques of numerical calculations are discussed and illustrated with calculations relevant to chemistry using the program Mathematica. Students will see how computer algorithms can be derived and will write short programs to carry out the calculations. From these exercises they will gain insight into what is at the heart of computer simulation programs and how Mathematica (and similar programs) can be used to do numerical calculations and display the results.

The best student in Chem465 each year receives an award, the Hypercube Scholar award. The recipient gets a copy of the software `HyperChem' (worth ca. $700), an award plaque, and her/his name will be engraved on the awards panel by the entrance to the main office of the Chemistry Department (Bagley Hall 109).

For developing and teaching the course, Dr. Jonsson has received: * DOE Undergraduate Computational Science Education Award in 1995 * ACCESS Award for innovative development in undergraduate teaching at University of Washington in April 1994

Topics:
  • Introduction to Mathematica and visualization of quantum wavefunctions
  • Chemical kinetics
  • Wavefunctions
  • Classical trajectories
  • Vibration of molecules
  • Random numbers
  • Electronic Wavefunctions for Molecules (H2, HF, LiH, N2 and CH2)
  • Wavepackets
Subject

*Science > Chemistry