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Computational Mathematics for Chemists

Harold Schranz
Organization: Australian National University
Department: Research School of Chemistry
Education level


The essential motivation of the present course is to provide the average research chemist with useful tools for the solution of the sort of mathematical problems which might arise during their research. The usual mathematical methods graduate course is composed of much more formal material and might span the greater part of a semester or more. Due to time (and sanity) constraints the present course will contain much less mathematical background and will follow a more application oriented path. This is in large part possible due to the use of the Mathematica package to facilitate the exploration of various mathematical approaches to problem solving.

Online course notes

This course will cover basic to advanced topics in computational mathematics with a chemical perspective. The integrated symbolic, numeric, and graphic environment known as Mathematica is used for exploration of these topics. No prior knowledge of the package is assumed. Lab will be used for hands-on problem solving sessions.

  • Introduction to Mathematica
  • The numerical solution of the eigenvalue problem
  • Fourier series and Fourier transforms
  • Methods for solving ordinary differential equations
  • Laplace transforms
  • Numerical differentiation and integration
  • Numerical simulation: molecular dynamics and Monte Carlo methods
...all given in the context of chemical relevance

*Science > Chemistry