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/Finish
Tues. 8.30am -11.45am 4273 (MBP2 015) 10.10.2017 - 30.01.2018 (14 dates)
Thurs. 1.30pm - 3pm CIP-Pool room 28A-202 12.10.2017 - 01.02.2018 (14 dates)