270055 VO+UE Materials chemistry I (2010W)

The course provides the fundamentals for calculating and understanding chemical
bonding in condensed matter. After a summary of elementary quantum mechanics, a
discussion of chemical bonding in molecules and an introduction into the symmetry
properties of solids, various simple ways of calculating the electronic structure
of solids are presented, such as the LCAO
(Linear Combination of Atomic Orbitals)-tight-binding method and the theory of the
free electron gas. Furthermore, an introduction to density functional theory (DFT)
will be presented. DFT is the leading concept for ab-initio calculations of the
properties of solid matter. Based on the calculated electronic structure of solids,
total energies and related quantities are discussed and the chemical bonding in
solids is analyzed. Further, it will be demonstrated how results of ab-initio
calculations for solids can be used to calculate various important material properties.