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.

Admission information

See TUMonline
Note: You need to register in TUMonline to be able to access the Moodle course. Course material and information is provided in the Moodle course. The first lecture will take place online on Tuesday, April 20. at 14:00.

Links

If necessary, the course will be offered in a virtual way via streaming. Please register for the course in TUMonline to receive corresponding information at the moodle platform.