270078 VO+UE High performance Computing in Chemistry (2016S)
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 26.01.2016 12:00 to Mo 29.02.2016 07:00
- Deregistration possible until Mo 29.02.2016 07:00
Details
max. 15 participants
Language: German, English
Lecturers
Classes
Friday 15:00-16:30 Währinger Str. 17, 2nd floor, room 203.
Information
Aims, contents and method of the course
Assessment and permitted materials
Minimum requirements and assessment criteria
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.
Examination topics
Reading list
Association in the course directory
TC-2, EF-1, EF-2, EF-3, SHELL-Ergänzungsfach-Chemie, SHELL-Schwerpunkt-Chemie.
Last modified: Mo 07.09.2020 15:41
- Clusters, SMP machines, GPU accelerators
- Vectorisation and Parallelization
- OpenMP and MPI Programming
2. Finite Precision Arithmetics
- IEEE Floating Point Arithmetic
- Roundoff Errors in Scientific Computing
3. Overview of Numerical Methods
- Systems of Linear Equations
- Eigenvalue Problems
- Fast Fourier Transformations
4. Numerical Libraries and Tools
- BLAS, LAPACK and it's commercial implementations
- Parallel Libraries: Scalapack, Plasma, Magma
- Libraries for GPU Computing (CUDA based libraries)