CHEM8028: Computational Mathematics for Chemists

Harold W. Schranz
Research School of Chemistry
ANU, Canberra, ACT 0200
Australia
E-mail: Harold.Schranz@anu.edu.au
WWW: http://rsc.anu.edu.au/ harry

July 1, 1997

• Contents
• A Brief Introduction
  • Course Structure and Motivation
  • A Quick Tour of Mathematica
• An Integrated Environment - Mathematica
  • The Good Old Days
  • The Gentle Art of Problem Solving
  • Front Ends and Back Ends
  • Use of the Mathematica Package in the HPC Lab
  • Useful Unix Commmands
• A Simple Tour
  • Numerical Calculations
  • Graphics
  • Algebra and Calculus
  • Solving Equations
  • Lists
  • Matrices
  • Transformation Rules and Definitions
  • Advanced Topic: Symbolic Computation
  • Programming
  • Mathematica Packages
  • Interfacing with Mathematica
  • Some Mathematica Commands
    • Some Basic Mathematica Commands and Syntax
    • Numerical Calculations
    • Graphics
    • Algebra and Calculus
    • Lists
    • Matrices
    • Transformation Rules and Definition
    • Symbolic Computations
    • Programming
    • Some Packages
    • Interfacing with Mathematica
• Application of Mathematics to Chemical Problems
  • Introduction
  • Integers
  • Real Numbers
  • Vectors, Matrices and Linear Algebra
  • Special Functions
    • Gamma Function
    • Beta Function
    • Other Special Functions
• Eigenvector & Eigenvalues
  • The Schrödinger Equation
  • Hückel Theory
  • Normal Modes of Vibration
    • Eigenvalues and Eigenvectors of a Linear Chain in 1D
  • Moments of Inertia
• Integral Transforms
  • Fourier Series and Transforms
  • Laplace Transforms and Applications
• Solving Differential Equations
  • Partial Differential Equations
• Monte Carlo Applications
  • Normal Distribution Generation
  • 1D diffusion of particles
  • Other Monte Carlo Simulation
• Symbolic Algebra Information on the WWW
• About this document ...