LFU:online

The students understand the basic concepts with respect to usage of scientific software on high-performance computers. Students acquire practical skills in conducting computer simulations and data analysis. The students acquire selected specialist skills in computer-aided mathematics, physics and chemistry. The students acquire interdisciplinary key competencies in teamwork as well as oral and written communication skills.

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

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

combined

Will be announced in the course.