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270008 VO+UE High performance Computing in Chemistry (2020S)

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



First appointment: Tue, March 3rd, 2 pm, PC-Pool Währinger Str. 17, 2. floor
Attention - new time and location:
March 10th: 2:30 - 4:30 pm, Währinger Str. 29, Seminarraum 8
March 17th: 2:30 - 4:30 pm, Währinger Str. 29, Seminarraum 10


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

Students gain a fundamental understanding of modern computer architectures and of basic algorithms which are used in the field of High Performance Computing

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: Mo 09.03.2020 11:29