Universität Wien

260088 VU Applying computational science to nanoscale hybridic-metallic materials (2023S)

5.00 ECTS (3.00 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. 15 participants
Language: English

Lecturers

Classes (iCal) - next class is marked with N

  • Thursday 07.09. 14:00 - 16:15 Kurt-Gödel-Hörsaal, Boltzmanngasse 5, EG, 1090 Wien
  • Friday 08.09. 14:00 - 16:15 Kurt-Gödel-Hörsaal, Boltzmanngasse 5, EG, 1090 Wien
  • Monday 11.09. 14:00 - 16:15 Kurt-Gödel-Hörsaal, Boltzmanngasse 5, EG, 1090 Wien
  • Tuesday 12.09. 14:00 - 16:15 Kurt-Gödel-Hörsaal, Boltzmanngasse 5, EG, 1090 Wien
  • Thursday 14.09. 14:00 - 16:15 Kurt-Gödel-Hörsaal, Boltzmanngasse 5, EG, 1090 Wien
  • Friday 15.09. 14:00 - 16:15 Kurt-Gödel-Hörsaal, Boltzmanngasse 5, EG, 1090 Wien
  • Monday 18.09. 14:00 - 16:15 Kurt-Gödel-Hörsaal, Boltzmanngasse 5, EG, 1090 Wien
  • Tuesday 19.09. 14:00 - 16:15 Kurt-Gödel-Hörsaal, Boltzmanngasse 5, EG, 1090 Wien
  • Thursday 21.09. 14:00 - 16:15 Kurt-Gödel-Hörsaal, Boltzmanngasse 5, EG, 1090 Wien
  • Friday 22.09. 14:00 - 16:15 Kurt-Gödel-Hörsaal, Boltzmanngasse 5, EG, 1090 Wien
  • Monday 25.09. 14:00 - 16:15 Ludwig-Boltzmann-Hörsaal, Boltzmanngasse 5, EG, 1090 Wien
  • Tuesday 26.09. 14:00 - 16:15 Ludwig-Boltzmann-Hörsaal, Boltzmanngasse 5, EG, 1090 Wien
  • Friday 29.09. 14:00 - 16:15 Kurt-Gödel-Hörsaal, Boltzmanngasse 5, EG, 1090 Wien

Information

Aims, contents and method of the course

This course involves several cases of computational studies on metallic and metallic -hybridic materials at different length scales, using various packages, in the aim of understanding the electronic origin of the structural and mechanical properties, and targeting in the design of materials’ with predefined properties suitable for new technological applications
The students will learn the basics of computational science methods: Ab initio and semi ab initio calculations as well as classical Molecular Dynamics and Monte Carlo simulations. The course will combine Lectures and Practical Exercises (hand on).

Assessment and permitted materials

The assessment of the course is based on 3 partial performances: attendance, project and presentation.
Each student will perform a project like” Structural and electronic properties of Cu icosahedral nanocluster by ab initio calculations” and perform a 5-10 min presentation. The students has to know the basics of the methods of this course and mainly the one used for the project, the state of the art for the studied system/ material in order to compare his/her results with the literature. The presentation should include: Introduction/scope/Theory-Computational details/Results/Conclusions/Future work.

Minimum requirements and assessment criteria

In order to attain a positive grade students have to
- participate at least 70% of the course sessions,
- perform a project and
- hold a presentation (5-10 min).

Grading of the course is based on the assessment of
- 2 homeworks (70%)
- final presentation or written report (30%).

Examination topics

Theoretical part: Theory and methodology
Practical part: Software
Soft skills: How to make an affective presentation.

Reading list

1. VASP documentation and references therein: https://www.vasp.at/
2. Atomic and Electronic Structure of Solids, Efthimios Kaxiras, Harvard University, Massachusetts, Cambridge University Press
3. Quantum Theory of Materials, Efthimios Kaxiras, Harvard University, Massachusetts, John D. Joannopoulos, Massachusetts Institute of Technology, Cambridge University Press

Association in the course directory

ERGB, M-VAF A 2, M-VAF B, M-ERG, PM-ACS, UF MA PHYS 01a, UF MA PHYS 01b

Last modified: Th 07.09.2023 12:27