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)
avoid plagiarism
exercise sheet 1: simple programming
exercise sheet 2: errors and differentiation (program for equidistant logspace)
exercise sheet 3: integration and random numbers (example program stub on how to use the Fortran90/95 random number seed routine)
exercise sheet 4: differential equations
exercise sheet F: Fourier series/transform; for FFT, take the double precision clone of NETLIB’s FFTPACK
exercise sheet 5: root finding and minimization
exercise sheet 6: systems of linear equations
exercise sheet 7: interpolation and regression (necessary data for exercise sheet 7: doublemin.dat, doublemin.true, wiggle.dat, wiggle.true, kinetic.dat)
exercise sheet 8: matrix diagonalization (optionally: jacobi.f90, eigsrt.f90, jacobi-manual)

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.