Concepts of the lecture will be illustrated in terms of illustrative examples. Two powerful computational software packages will be presented (namely Turbomole and FHI-aims). In the first exercise session (17th april) we offer a tutorial on linux command line, bash scripts and other tools that we will use throughout the course. Thus, no prerequisites in that direction are required. Some of the topics will be:
- getting started: data format and input for ab-initio package
- total energies and structure relaxation
- electronic structure and wavefunctions
- IR spectra
- periodic systems: band structure calculations
Students will be given the opportunity to perform their own DFT calculations during the exercise sessions.
Time & Place
The exercises will be held in the computer-pool of the physics department:
On Thursdays, 8:00 to 9:30 Computer-Poolraum, Flachbau Physik, im Erdgeschoss, Raum FE-6
To participate it is nessesary to have an account for the physics computer pool.
Criteria for "Schein" (Scheinkriterium)
80% of the exercise sheets (homework). It can be used for the "Physikalisches Nebenfach" (8 ECTS). Not a necessary condition for any oral exam.
- Sheet 1
- Sheet 2
- Sheet 3
- Sheet 4
- Sheet 5
- Sheet 6
- Sheet 7
- Sheet 8
- Sheet 9
- Sheet 10