Universität Wien
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260015 LP Lab-Course: Computational Quantum Mechanics (2020W)

7.00 ECTS (4.00 SWS), SPL 26 - Physik
Continuous assessment of course work
Moodle

Registration/Deregistration

Note: The time of your registration within the registration period has no effect on the allocation of places (no first come, first served).

Details

max. 8 participants
Language: English

Lecturers

Classes (iCal) - next class is marked with N

**** EDIT: 22/10/2020
Starting from Tuesday 27th of October 2020, lectures will be held exclusively online.

  • Tuesday 13.10. 15:30 - 19:00 Ernst-Mach-Hörsaal, Boltzmanngasse 5, 2. Stk., 1090 Wien
    Hybride Lehre
  • Tuesday 20.10. 15:30 - 19:00 Ernst-Mach-Hörsaal, Boltzmanngasse 5, 2. Stk., 1090 Wien
    Hybride Lehre
  • Tuesday 27.10. 15:30 - 19:00 Ernst-Mach-Hörsaal, Boltzmanngasse 5, 2. Stk., 1090 Wien
    Hybride Lehre
  • Tuesday 03.11. 15:30 - 19:00 Ernst-Mach-Hörsaal, Boltzmanngasse 5, 2. Stk., 1090 Wien
    Hybride Lehre
  • Tuesday 10.11. 15:30 - 19:00 Ernst-Mach-Hörsaal, Boltzmanngasse 5, 2. Stk., 1090 Wien
    Hybride Lehre
  • Tuesday 17.11. 15:30 - 19:00 Ernst-Mach-Hörsaal, Boltzmanngasse 5, 2. Stk., 1090 Wien
    Hybride Lehre
  • Tuesday 24.11. 15:30 - 19:00 Ernst-Mach-Hörsaal, Boltzmanngasse 5, 2. Stk., 1090 Wien
    Hybride Lehre
  • Tuesday 01.12. 15:30 - 19:00 Ernst-Mach-Hörsaal, Boltzmanngasse 5, 2. Stk., 1090 Wien
    Hybride Lehre
  • Tuesday 15.12. 15:30 - 19:00 Ernst-Mach-Hörsaal, Boltzmanngasse 5, 2. Stk., 1090 Wien
    Hybride Lehre
  • Tuesday 12.01. 15:30 - 19:00 Ernst-Mach-Hörsaal, Boltzmanngasse 5, 2. Stk., 1090 Wien
    Hybride Lehre
  • Tuesday 19.01. 15:30 - 19:00 Ernst-Mach-Hörsaal, Boltzmanngasse 5, 2. Stk., 1090 Wien
    Hybride Lehre

Information

Aims, contents and method of the course

Simulations of quantum-mechanical many-electron systems, with special focus on solid state physics and materials science.
Hybrid mode: lectures are held in physical presence or via online streaming (lectures in physical presence can be streamed simultaneously, upon special request by students).
**** EDIT: 22/10/2020
*** Starting from Tuesday 27th of October 2020, lectures will be held exclusively online.

Physical participation in the kick-off lecture is required: if you are unable to participate, please contact the lecturer in advance.
In case of any issue with the registration, feel free to contact the lecturer.

The course is structured in two parts.
In the first part, lectures consist of brief theoretical introduction to physical properties and computational techniques, followed by hands-on sessions; during these practical sessions, students try to solve weekly assignments in groups (typically pairs).
In the second part of the course, students work on final projects on a topic of their preference (chosen in agreement with dedicated supervisors).

Simulations are performed in the density-functional theory framework, by using the Vienna ab initio software package (VASP).
Fundamental physical properties, such as the electronic band structure and density of states, effective forces acting on ions, vibrational frequencies, mechanical properties, thermodynamic properties, as well as magnetic properties are discussed and calculated.
Upon request, during the final project, students may also write programs in selected areas of computational science (Monte Carlo, molecular dynamics, Schrödinger equation solvers, Machine Learning).

Pre-requirements:
A laptop or desktop computer with internet connection is highly recommended.
Preliminary knowledge of Quantum Mechanics and Solid State Physics, and familiarity with Linux-shell scripting are beneficial but not required: basic concepts on these topics will be discussed during the theoretical sessions, and the main commands and scripts will be provided in the initial lectures.

Assessment and permitted materials

Based on the weekly reports and final project.

Minimum requirements and assessment criteria

Minimum requirements:
Successful evaluation of all written reports (from weekly assignment and final project).

Assessment criteria:
Familiarity with quantum-mechanical simulation programs, such as VASP, and analysis of quite complex problems in materials science. Linux-shell basic-level scripting, and capability to use graphical tools for the visualization of computed data. Team working skill.

Examination topics

Topics of the computer oriented, weekly assignments (with progressively increasing complexity) and final project:
Simulations regarding physical properties and processes in solids and materials science (discussed in the form of written report and oral presentations).

Reading list

VASP Manual ( https://www.vasp.at/wiki/index.php/The_VASP_Manual )

Slides (Moodle)

Further readings:
F. Giustino, Materials Modelling using Density Functional Theory, Oxford University Press, 2014.
G. Grosso and G. Pastori Parravicini, Solid State Physics, Academic Press, 2000.
F. Bassani, G. Liedl, P. Wyder, Encyclopedia of Condensed Matter Physics, Elsevier, 2005.

Association in the course directory

WLP 2, PIII 10

Last modified: Fr 12.05.2023 00:21