Numerical Mathematics for Chemists



  • introduction to programming basics (Fortran)
  • representation of numbers, errors, problem condition
  • numerical differentiation
  • numerical integration
  • search for roots and extrema
  • differential equations
  • systems of linear equations
  • matrix diagonalization
  • interpolation, regression

Course material
script (corrections/small changes may occur during the semester)
exercise sheet 1: simple programming
exercise sheet 2: errors and differentiation
exercise sheet 3: integration and random numbers (example program stub on how to use the Fortran90/95 random number seed routine)

additional material
WS15/16 script (Henrik Larsson’s extended version, based on my old Diploma lecture “computer applications in physical chemistry”; contains an Octave introduction).
Short introduction to Fortran, with a few simplistic example programs.