Methods of Molecular Simulation

• lecturers: Karsten Reuter, Christoph Scheurer
• tutors: Jakob Filser, Christian Kunkel, Sina Stocker
• first lecture: Tue, 20.04.2021, 2.00 pm
• exercise: every Tuesday, 2.00 pm

 The lecture introduces to the wide range of modern simulation techniques to explore the system’s potential energy surface (PES). Adding to the information about the chemical bonds contained in the PES itself, these techniques allow e.g. to account for finite temperature and ensemble effects, or provide explicit dynamical information over micro- up to macroscopic time scales. Techniques covered comprise minima and transition search algorithms, molecular dynamics, and (kinetic) Monte Carlo. Similar to last term’s lecture on techniques to compute the actual PES, the emphasis will again be on the concepts, capabilities and limitations of the different approaches, aiming more for introduction and overview than technical detail.