Course for international guest/part time students

Faculty

Faculty of Science

Organization

TTK Department of Physical Chemistry

Code

nummatk20em

Title

Numerical Methods in Chemistry

Usual semester

Spring

Published semester

2025/26/2

ECTS

4

Language

hu

Learning outcomes

a) Knowledge - Knows the basics and the main applications of the numerical methods used in chemical data analysis and computational chemistry. b) Abilities - Able to reformulate chemical problems to mathematical, numerical mathematical, algorithmic and code levels. Able to perform the calculations using the code. c) Attitude - Tries to select the appropriate numerical methods and supply the classical chemical tasks with computer calculations. d) Autonomy and responsibility - Able to understand numerical results in chemistry literature and validates his/her own results with calculations.

Course content

The theoretical part contains an overview of numerical methods used in chemistry as 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. The self-study part of the course contains the acquiring of the basics of a program language by a set of smaller chemical tasks and later by large tasks related to the methods in the lecture.

Assessment method

Oral exam 50% Application of a program language on chemical tasks. 50%.

Bibliography

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 W.H. Press et al.: Numerical recipes in Fortran, Cambridge University Press, Cambridge, 1986 F. B. Hildebrand: Introduction to Numerical Analysis, Dover: New York, 1987

Programmes of the course