SUBJECT

Computational Methods for Electronic Structure

lecture

Master

Faculty of Science

Chemistry MSc

2

Semesters 1-4

Autumn/Spring semester

This course provides the basic knowledge of theoretical methods and procedures which can be used to describe the electronic structure of molecules. Both ab initio and DFT methods will be discussed. The main goal is to demonstrate the applicability and limits of these widely used methods.

Lecture notes Suggested:

• Attila Szabo, Neil S. Oslund: Modern Quantum Chemistry, Dover Publications, 1996 Press, 2005

• Electronic Structure Calculations for Solids and Molecules: Theory and Computational Methods 1st Edition, Jorge Kohanoff, Cambridge University Press (2006)