## Mathematical and numerical methods

A course in physical chemistry, spring 2016

### Introduction

*Mathematical and numerical methods* course provides a basis for advanced physical (and computational) chemistry studies. The course is designed to cover several key mathematical and numerical methods used in quantum chemistry and spectroscopy. Computer programming and symbolic computer algebra will also be included. **We recommend taking this course before joining ***Quantum Chemistry* (55431).

Recommended prerequisite is the physical chemistry course "Mathematics for Chemists", or equivalent knowledge.

### Contents

- Matrix algebra
- Group theory
- Numerical methods
- Finding roots of an equation
- Numerical integration
- Matrix diagonalization
- Numerical solutions of differential equations
- Monte Carlo method
- Optimization
- Least squares method

- Computer programming
- Symbolic algebra with computers

### In brief

- Credits: 3 ECTS
- Lectures at the Department of Chemistry: 12.1. 9–12, 14.1. 9–12, 19.1. 9–12, 21.1. 9–12, 26.1. 9–12, and 28.1. 9–12 (room A127)
- Computer exercises and symbolic algebra with computers: 2.2. 9–12, 4.2. 9–12, 9.2. 9–12, and 11.2. 9–12 (room A122)
- Final exam:
- First lecture: Tuesday 12.1. at 9.15 (room A127)
- Lecturers: Prof. Lauri Halonen, office B413 (lauri.halonen@helsinki.fi), Dr. Vesa Hänninen (vesa.hanninen@helsinki.fi) and Dr. Garold Murdachaew (g.mrdachaew@gmail.com)
- Additional reading: J. Murto
*Kvanttikemia* and H. G. Hecht, *Mathematics in Chemistry, an Introduction to Modern Methods* (Prentice-Hall, 1990)
- Required work: exercises and final exam

Last update: 20th of January 2016.
Updated by: Vesa Hänninen
(vesa.hanninen@helsinki.fi)
Laboratory of Physical Chemistry,
University of Helsinki