270005 VO+UE High performance Computing in Chemistry (2018S)
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 Th 01.02.2018 08:00 to Su 25.02.2018 23:59
- Deregistration possible until Su 25.02.2018 23:59
Details
max. 15 participants
Language: German, English
Lecturers
Classes
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
Information
Aims, contents and method of the course
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
- 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