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270078 VO+UE Numerical Methods in Theoretical Chemistry (2015S)
Continuous assessment of course work
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Vorbesprechung: Mo, 02.03.2015, 12:15, Hörsaal III
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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: Fr 31.08.2018 08:55
- 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)