Universität Wien FIND
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260104 SE Selected Problems of DFT and MD (2017S)

2.50 ECTS (1.00 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. 10 participants
Language: English



Kickoff Class will be on 02.05.17, 2:30-3.00 pm, Entrance Boltzmanngasse 5, ground floor next to the elevator, room 32 "Multifunktionsraum", 728 Physics of Nanostructure Materials


Aims, contents and method of the course

Computational studies on Nanoscale Crystalline, Amorphous and Hybride materials at different length scales, starting from 'first principles' up to large- scale semi - empirical simulations, 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.

Assessment and permitted materials

The course will be assessed by an oral exam on the two overview seminars given by Prof. Lekka (one on DFT -, one on MD simulation methods & applications) and corresponding scientific discussions, both on computational methods including applications. Attention: The positive assessment of the seminar requires the positive assessment of the lecture series 260099.

Minimum requirements and assessment criteria

The minimum requirements for a successful attendance is a basic knowledge of solid state physics or of materials physics

Examination topics

The examination topics of this course comprise the contents of the two overview seminars and scientific discussions mentioned above.

Reading list

Atomic and Electronic Structure of Solids, Efthimios Kaxiras, Cambridge University Press; 1 edition (January 20, 2003), ISBN-13: 978-0521523394, ISBN-10: 0521523397

The Art of Molecular Dynamics Simulation, D.C. Rapaport, Cambridge University Press; 2 edition (April 19, 2004), ISBN-13: 978-0521825689, ISBN-10: 0521825687

Handbook of the Band Structure of Elemental Solids, From Z = 1 To Z = 112,
Papaconstantopoulos, Dimitris A. ,Springer Science+Business Media New York,
2015, ISBN 978-1-4419-8264-3

Association in the course directory

MF 1, MF 2, MF 4, MF 9, MaG 7, MaG 8, MaG 9, MaG 10, MaG13, MaG 14, MaG 23

Last modified: Mo 07.09.2020 15:41