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270009 VO+UE High performance Computing in Chemistry (2021S)
Continuous assessment of course work
Labels
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).
- Registration is open from Mo 01.02.2021 08:00 to Tu 23.02.2021 23:59
- Deregistration possible until Tu 23.02.2021 23:59
Details
max. 15 participants
Language: German, English
Lecturers
Classes
Date and time: Tuesday, 5 pm, online via zoom.
The zoom link can be found on the Moodle page of the course.
Information
Aims, contents and method of the course
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: Th 04.03.2021 13:48
- 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