SUBJECT

Numerical Methods in Chemistry - practice

practical

Master

Faculty of Science

Chemistry MSc

2

Semester 2/4

Spring semester

Programming in C or Fortran for chemical problems in the topics of: Linear equations, Ordering, Random numbers, Non-linear set of equations, Roots of polynomials, Search for minima and maxima, Numerical differentiates, integrals, interpolation techniques, Parameter fitting, Eigenvalues, Differential equations, Fourier transformation, Search for global minima, Neural networks, Principal component analysis.

Compulsory:

• Attila Császár - Gergely Tóth: lecture notes

Suggested:

• C. Lanczos: Numerical Analysis, Dover: New York, 1976

• W.H. Press et al.: Numerical recipes in Fortran, Cambridge University Press, Cambridge, 1986

• C.F. Gerald, P.O. Wheatley: Applied Numerical Analysis, Addison-Wesley, Reading, 1997