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260015 LP Lab-Course: Computational Quantum Mechanics (2021W)

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


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


max. 8 participants
Language: English


Classes (iCal) - next class is marked with N

Teaching will take place on site if conditions permit. If on-site teaching is not possible, digital format (zoom) will be used.

Tuesday 19.10. 13:15 - 16:45 Seminarraum 9, Kolingasse 14-16, OG01
Tuesday 09.11. 13:15 - 16:45 Seminarraum 9, Kolingasse 14-16, OG01
Tuesday 16.11. 13:15 - 16:45 Seminarraum 9, Kolingasse 14-16, OG01
Tuesday 23.11. 13:15 - 16:45 Seminarraum 9, Kolingasse 14-16, OG01
Tuesday 30.11. 13:15 - 16:45 Seminarraum 9, Kolingasse 14-16, OG01
Tuesday 07.12. 13:15 - 16:45 Seminarraum 9, Kolingasse 14-16, OG01
Tuesday 14.12. 13:15 - 16:45 Seminarraum 9, Kolingasse 14-16, OG01
Tuesday 11.01. 13:15 - 16:45 Seminarraum 9, Kolingasse 14-16, OG01
Tuesday 18.01. 13:15 - 16:45 Seminarraum 9, Kolingasse 14-16, OG01


Aims, contents and method of the course

Simulations of quantum-mechanical many-electron systems, with special focus on solid state physics and materials science.

Physical presence in the first lecture is required. If students are unable to participate, they need to contact the lecturer in advance.

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 a final project 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).

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:
Hand in 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

Association in the course directory

WLP 2, PIII 10

Last modified: Tu 06.07.2021 14:08