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TransMat lecture series on theory, computational chemistry, data science and AI
05, 06, 07, 13 and 15 October 2026
CRC1585 MultiTrans lecture series on theory, computational chemistry, data science and AI
Lecturers: S. Kümmel, F. Pauly, J. Margraf, H. Oberhofer, M. Vogel.
Date | Lecturer | Lecture content |
05.10 | Prof. S. Kümmel | Overview of length and time scales of simulations, recap of some quantum mechanics, the meaning of orbitals and densities, understanding excitation energy transfer and charge-transfer processes - H23 (RWII); 13:00 - 17:30 |
06.10 | Prof. F. Pauly | Electronic and phononic structure, electron and phonon transport, molecular dynamics, density functional theory, nanostructures, nanostructured materials - H13 (NWI); 9:30 - 11:15 and 15:30 - 17:15 |
07.10 | Prof. J. Margraf | Basic concepts of Machine Learning; Artificial Neurons; Training with Gradient Descent; Regression and Classification; Natural Language Processing; Word Embeddings; Attention and the Transformer; Large Language Models - H13 (NWI); 9:15 - 13:45 |
13.10 | Prof. H. Oberhofer | H11 (NWI); 10:30 - 12:00 and 13:00 - 16:00 |
15.10 | Prof. M. Vogel | The first part will cover the basics, the second part applications. Basics will include numerical integration schemes, useful force fields, tricks of the trade, and temperature and pressure control. Applications will be centered about our CRC studies on electrolyte-host systems - H13 (NWI); 13:00 - 17:30 |