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
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)
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.