Winter School "Hierarchical Methods for Dynamics in Complex Molecular Systems"
IAS Winter School
- begin
- 05.Mar.2012
- end
- 09.Mar.2012
- duration
- 5 days
- venue
- Jülich Supercomputing Centre, Rotunda
Generating and analyzing the dynamics of molecular systems is a true challenge to molecular simulation. It includes processes that happen on the femtosecond scale, such as photoinduced nonadiabatic (bio)chemical reactions, and touches the range of seconds, being e.g. relevant to cellular processes or crack propagation. Thus, many orders of magnitude in time need to be covered either one by one or concurrently. In the latest edition of this series of Winter Schools we addressed the topic of Multiscale Simulation Methods in Molecular Sciences in 2009 with a strong focus on dealing with a wide range of length scales. Now, instead, the key issue is to dwell on hierarchical methods for dynamics having primarily in mind systems described in terms of many atoms or molecules. One end of relevant time scales certainly are nonadiabatic quantum dynamics methods, which operate on the subfemtosecond time scale but influence dynamical events that are orders of magnitude slower. Examples for such phenomena might be photoinduced switching of individual molecules, which results into large-amplitude relaxation in liquids or photodriven phase transitions of liquid crystals. The other end of the relevant time scales are methods to investigate and understand the non-equilibrium dynamics of complex fluids, with typical time scales in the range from microseconds to seconds. Examples are the flow of polymer solutions, or the flow of blood through microvessels.
