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To enable a smooth and safe start into the semester for all members of the University of Vienna, you can get vaccinated without prior appointment on the Campus of the University of Vienna from Saturday, 18 September, until Monday, 20 September. More information: https://www.univie.ac.at/en/about-us/further-information/coronavirus/.

Warning! The directory is not yet complete and will be amended until the beginning of the term.

270005 VO+UE High performance Computing in Chemistry (2018S)

2.00 ECTS (2.00 SWS), SPL 27 - Chemie
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. 15 participants
Language: German, English



On appointment. First meeting for discussing date and time:
Wednesday Mar 7th, 2018, 2 pm, PC-Pool, 2nd floor, Institute of Theoretical Chemistry, Währinger Str. 17


Aims, contents and method of the course

1. Overview of modern Computer Systems and their programming models
- Clusters, SMP machines, GPU accelerators
- Vectorisation and Parallelization
- OpenMP and MPI Programming
2. Overview of Numerical Methods
- Linear Equations and Eigenvalue Problems
- BLAS, LAPACK, etc.
3. Sample Applications
- Examples from Molecular Modelling
- Examples from Quantum Chemistry

Assessment and permitted materials

active course participation

Minimum requirements and assessment criteria

Examination topics

Understanding numerical methods, which can be found in contemporary program packages for quantum chemistry and reaction dynamics, with particular emphasis on modern computer architectures (cluster etc.) Knowledge of modern computer systems. Knowledge of numerical libraries, their usage and their limitations. Knowledge of requirements of software packages from theoretical chemistry with respect to hard- and software.

Reading list

Wird in der Vorlesung bekannt gegeben

Association in the course directory

TC-2, SHELL-Ergänzungsfach-Chemie, SHELL-Schwerpunkt-Chemie, Doktorat

Last modified: Fr 31.08.2018 08:43