LFU:online

Ability to evaluate existing software solutions in terms of their suitability for investigating specific research questions. Understanding of the operating concepts of selected software solutions and application of this software to solve simple tasks from scientific computing.

The course will show how to use software and high-performance computers to answer scientific questions in various fields, namely infrared spectroscopy, image processing and molecular structure determination. We will introduce both the respective theory (quantum chemistry, spectroscopy, machine learning, genetic algorithms) and discuss the meta-aspects of high-performance computing (resource management, programming, automation).

Part 1 (25%): Introduction to image processing and machine learning, numerical implementation in Python

Part 2 (25%): Introduction to IR molecular spectroscopy using modern quantum chemical calculations

Part 3 (50%): Introduction to genetic algorithms as an optimization technique, general aspects and applications to molecular structure problems

Hands-on-based introduction to the use of selected software solutions to address research questions in scientific computing, based on selected examples.

Presentation on blackboard and beamer by speakers, demonstration of programming examples, moderated processing of programming examples by the participants.

To be announced in the lecture

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