Home | english  | Impressum | Datenschutz | Sitemap | KIT

Exercises for Density functional theory: Fundamentals and Practice

Exercises for Density functional theory: Fundamentals and Practice
Typ: Übung (Ü)
Lehrstuhl: Fakultät für Physik
Semester: SS 2014
Zeit: 17.04.2014
08:00 - 09:30 wöchentlich
30.23 Raum 10/1 30.23 Physik-Hochhaus


24.04.2014
08:00 - 09:30 wöchentlich
30.23 Raum 10/1 30.23 Physik-Hochhaus

08.05.2014
08:00 - 09:30 wöchentlich
30.23 Raum 10/1 30.23 Physik-Hochhaus

15.05.2014
08:00 - 09:30 wöchentlich
30.23 Raum 10/1 30.23 Physik-Hochhaus

22.05.2014
08:00 - 09:30 wöchentlich
30.23 Raum 10/1 30.23 Physik-Hochhaus

05.06.2014
08:00 - 09:30 wöchentlich
30.23 Raum 10/1 30.23 Physik-Hochhaus

12.06.2014
08:00 - 09:30 wöchentlich
30.23 Raum 10/1 30.23 Physik-Hochhaus

26.06.2014
08:00 - 09:30 wöchentlich
30.23 Raum 10/1 30.23 Physik-Hochhaus

03.07.2014
08:00 - 09:30 wöchentlich
30.23 Raum 10/1 30.23 Physik-Hochhaus

10.07.2014
08:00 - 09:30 wöchentlich
30.23 Raum 10/1 30.23 Physik-Hochhaus

17.07.2014
08:00 - 09:30 wöchentlich
30.23 Raum 10/1 30.23 Physik-Hochhaus


Dozent:

Ferdinand Evers
Paul Schnäbele
Jan Wilhelm

SWS: 2
LVNr.: 4024122

 Content

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
  • vibrations
  • 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.

Exercise sheets

  • Sheet 1
  • Sheet 2
  • Sheet 3
  • Sheet 4
  • Sheet 5
  • Sheet 6
  • Sheet 7
  • Sheet 8
  • Sheet 9
  • Sheet 10