Lecture: The ABC of DFT

This course offers a solid introduction into the Density Functional Theory (DFT). DFT allows to calculate atomistic and electronic structure of interacting many-body systems -- like single molecules, crystals, surfaces and functionalized substrates -- and the physical observables derived thereof. For most of the relevant system sizes it is at present the only applicable method available. Therefore, DFT is perhaps the most widely spread theoretical tool in condensed matter physics, surface sciences and quantum chemistry.

In parallel to the lectures, a hands-on sessions will be organized where practical experience with common DFT-codes will be collected. Participants will be introduced into the usage of two standard software packages, TURBOMOLE and AIMS. The successful participant acquires the knowledge needed to perform standard DFT-calculations with such packages at the end of the class.

Scedule lectures:

During the cource the lecture notes will become available for download on this page.

Scedule hands-on sessions:

The hands-on sessions will be held in the computer-pool of the physics department:

11:30 to 13:00 Computer-Poolraum, Flachbau Physik, im Erdgeschoss, Raum FE-6

To participate it is nessesary to have an account.

09.11.2012: Introduction into calculations on molecules
Setting up calculations
Examples on H atom and H2 molecule
PDF of the slides

16.11.2012: Structure optimization, visualization of orbitals & charge density
Benzene
Cobaltocene
PDF of the slides

23.11.2012: Ionization energies & electron affinities
Diatomic molecules
PDF of the slides

30.11.2012: molecular vibrations
Water molecule
PDF of the slides

07.12.2012: Simulation of infrared (IR) spectra
Benzene and pyridine
PDF of the slides

14.12.2012: Introduction into calculations on solids
Example on diamond, setting up a calculation and checking convergence
Calculating and visualisation of densities of state and bandstructures
PDF of the slides

18.01.2013: Semiconductors and metals
Calculation of a phase diagram, phase stability, equation of state
Example on silicon:
PDF of the slides

25.01.2012: 2D and layered systems
Example on graphene
Workfunctions
Example on a complex ionic system
PDF of the slides

08.02.2012: Magnetic metals
FCC and BCC Iron