270134 VO High performance Computing in Chemistry (2023S)
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).
Details
max. 15 participants
Language: German, English
Examination dates
Lecturers
Classes
Thursday, 2-4 pm
Währinger Str. 17, 2nd floor, PC-Pool
First lecture: Thursday, March 2nd
Information
Aims, contents and method of the course
Assessment and permitted materials
active course participation - written exam and/or oral presentation
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, CH-TPA-05, WD4
Last modified: Tu 30.05.2023 14:28
- 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. Introduction to Quantum Computing