270008 VO+UE High performance Computing in Chemistry (2020S)
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 Sa 01.02.2020 08:00 to Tu 25.02.2020 23:59
- Deregistration possible until Tu 25.02.2020 23:59
Details
max. 15 participants
Language: German, English
Lecturers
Classes
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
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: Mo 09.03.2020 11:29
- 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