Universität Wien

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

5.00 ECTS (3.00 SWS), SPL 26 - Physik
Prüfungsimmanente Lehrveranstaltung
Moodle

An/Abmeldung

Hinweis: Ihr Anmeldezeitpunkt innerhalb der Frist hat keine Auswirkungen auf die Platzvergabe (kein "first come, first served").

Details

max. 15 Teilnehmer*innen
Sprache: Englisch

Lehrende

Termine (iCal) - nächster Termin ist mit N markiert

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

Information

Ziele, Inhalte und Methode der Lehrveranstaltung

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).

Art der Leistungskontrolle und erlaubte Hilfsmittel

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.

Mindestanforderungen und Beurteilungsmaßstab

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%).

Prüfungsstoff

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

Literatur

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

Zuordnung im Vorlesungsverzeichnis

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

Letzte Änderung: Do 07.09.2023 12:27