SUBJECT

Title

Numerical Methods in Chemistry - lecture

Type of instruction

lecture

Level

Master

Faculty

Faculty of Science

Part of degree program

Chemistry MSc

Credits

Recommended in

Semester 2/4

Typically offered in

Spring semester

Course description

Selected numerical methods and their application in chemistry: 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.

Readings

Compulsory:

Attila Császár - Gergely Tóth: lecture notes

Suggested:

C. Lanczos: Numerical Analysis, Dover: New York, 1976
R. W. Hamming, Numerical Methods for Scientists and Engineers, Dover: New York, 1987
T. Sauer, Numerical Analysis, 2nd ed., Pearson Education: Harlow, 2014 Suggested: F. B. Hildebrand: Introduction to Numerical Analysis, Dover: New York, 1987
E. Isaacson, H. B. Keller: Analysis of Numerical Methods, Dover: New York, 1994