Institut für Theorie der Kondensierten Materie (TKM)

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