Density Functional Theory and Electronic Structure


Lecture details

The lecture will be given by Professor Ležaić and Dr. Helbig.


The lecture introduces the foundations of density functional theory, the Hohenberg-Kohn theorem and the Kohn-Sham equations, and discusses different approximations for the exchange-correlation energy functional and their accuracy for calculating bond length in molecules and lattice structures in solids.
In addition, the course covers relativistic corrections, the mapping of the ab-initio total energies to model Hamiltonians to e.g. extract the finite temperature magnetic properties, and methods beyond DFT such as LDA+U.
Different possibilities for the computational implementation of DFT are introduced, some of which are used in hands-on exercises to calculate e.g. band structures of solids, non-collinear magnetic structures such as spin spirals, and surface properties.

For the time schedule, you can also refer to the university calendar:

Time Room Start
Wed. 1pm - 2.30pm 4272 (MBP1 015) 15.10.2014 (15 dates)
Wed. 3.45pm - 4.15pm CIP-Pool room 28A-202 22.10.2014 (14 dates)
Wed. 11.45am - 1pm 4273 (MBP2 015) 17.12.2014 (6 dates)