260015 LP Lab-Course: Computational Quantum Mechanics (2023W)
Continuous assessment of course work
Labels
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 Mo 04.09.2023 08:00 to Mo 25.09.2023 07:00
- Deregistration possible until Fr 20.10.2023 23:59
Details
max. 8 participants
Language: English
Lecturers
Classes (iCal) - next class is marked with N
Attendance of the first lecture is required.
Tuesday
03.10.
13:15 - 16:30
Seminarraum 9, Kolingasse 14-16, OG01
Tuesday
10.10.
13:15 - 16:30
Seminarraum 9, Kolingasse 14-16, OG01
Tuesday
17.10.
13:15 - 16:30
Seminarraum 9, Kolingasse 14-16, OG01
Tuesday
24.10.
13:15 - 16:30
Seminarraum 9, Kolingasse 14-16, OG01
Tuesday
31.10.
13:15 - 16:30
Seminarraum 9, Kolingasse 14-16, OG01
Tuesday
07.11.
13:15 - 16:30
Seminarraum 9, Kolingasse 14-16, OG01
Tuesday
14.11.
13:15 - 16:30
Seminarraum 9, Kolingasse 14-16, OG01
Tuesday
21.11.
13:15 - 16:30
Seminarraum 9, Kolingasse 14-16, OG01
Tuesday
28.11.
13:15 - 16:30
Seminarraum 9, Kolingasse 14-16, OG01
Tuesday
05.12.
13:15 - 16:30
Seminarraum 9, Kolingasse 14-16, OG01
Tuesday
12.12.
13:15 - 16:30
Seminarraum 9, Kolingasse 14-16, OG01
Tuesday
09.01.
13:15 - 16:30
Seminarraum 9, Kolingasse 14-16, OG01
Tuesday
16.01.
13:15 - 16:30
Seminarraum 9, Kolingasse 14-16, OG01
Tuesday
23.01.
13:15 - 16:30
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
Reading material will be handed out during the course. A good read before the course is (not required):
"Materials Modelling using Density Functional Theory: Properties and Predictions", von Giustino, Feliciano
"Materials Modelling using Density Functional Theory: Properties and Predictions", von Giustino, Feliciano
Association in the course directory
WLP 2
Last modified: We 27.09.2023 18:08
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.