Density Functional Theory and Electronic Structure


Lecture details

The lecture will be given by Professor Ležaić and Professor Lounis

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
Tues. 10am - 11.30am 4272 (MBP1 015) 20.10.2015 (14 dates)
Thurs. 10.15am - 11.45am 4272 (MBP1 015) 22.10.2015 (15 dates)
Thurs. 1.30pm - 3pm CIP-Pool room 28A-202 22.10.2015 (17 dates)