270134 VO High performance Computing in Chemistry (2024S)

Moodle

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

Language: German, English

Lecturers

Markus Oppel

Classes

Thursday, 2-4 pm
Währinger Str. 17, 2nd floor, PC-Pool
First lecture: Thursday, March 7th

Information

Aims, contents and method of the course

1. Overview of modern Computer Systems and their programming models
- 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

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 13.02.2024 09:06