270009 VO+UE High performance Computing in Chemistry (2022S)
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 Tu 01.02.2022 08:00 to Th 24.02.2022 23:59
- Deregistration possible until Th 24.02.2022 23:59
Details
max. 15 participants
Language: German, English
Lecturers
Classes
First appointment: Tuesday, March 1st, 2 pm
Währinger Str. 17, 2nd floor, PC-Pool
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
handed out during the lecture
Association in the course directory
TC-2, SHELL-Ergänzungsfach-Chemie, SHELL-Schwerpunkt-Chemie, Doktorat
Last modified: Th 24.02.2022 13:29
- 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