Topics in Computational Chemistry

Computational chemistry as a part of theoretical physics spans from quantum-computations to simulations on the level of classical mechanics. Its applications range from the computation of properties of materials at extreme conditions, pharmaceutical modeling of drug molecules in medicinal chemistry to protein folding simulations. Additionally, the computation and prediction of properties of synthetic, medical and biological materials is of emerging interest in industry and research in general. This course will give a short overview over quantum physics, and then will go over to introduce the Hartree-Fock formalism. As a next step, modern quantum chemistry methods will be introduced, i.e. the density functional theory, the molecular orbital- and the valence bond formalism. Finally, recent publications from this wide field will be discussed with the students in relation to the different methods presented before.

REFERENCES

• Attila Szabo, Neil S. Ostlund, Modern Quantum Chemistry - Introduction to Advanced Electronic Structure Theory. MacMillan Publishing, New York 1982
• Frank Jensen, Introduction to Computational Chemistry. 2nd Edition. WILEY 2007