Warning! The directory is not yet complete and will be amended until the beginning of the term.
260015 LP Lab-Course: Computational Quantum Mechanics (2021W)
Continuous assessment of course work
Labels
ON-SITE
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).
- Registration is open from We 01.09.2021 08:00 to Mo 27.09.2021 07:00
- Deregistration possible until Fr 29.10.2021 23:59
Details
max. 8 participants
Language: English
Lecturers
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 12.10. 13:15 - 16:45 Seminarraum 9, Kolingasse 14-16, OG01
- 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
Information
Aims, contents and method of the course
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.
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).
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: Fr 21.10.2022 08:49
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).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.