Hierarchical Methods for Dynamics in Complex Molecular Systems

摘要

Generating and analyzing the dynamics of molecular systems is a true challenge tomolecular simulation. It includes processes that happen on the femtosecond scale,such as photoinduced nonadiabatic (bio)chemical reactions, and touches the range ofseconds, being e.g. relevant in biophysics to cellular processes or in material sciencesto crack propagation. Thus, many orders of magnitude in time need to be covered eitherconcurrently or hierarchically. In the latest edition of this series of Winter Schools in 2009we addressed the topic of Multiscale Simulation Methods in Molecular Sciences with astrong focus on methods which cover diversities of length scales. The key issue of thepresent school is to dwell on hierarchical methods for dynamics having primarily in mindsystems described in terms of many atoms or molecules. One extreme end of relevant timescales is found in the sub-femtosecond range but which influence dynamical events whichare orders of magnitude slower. Examples for such phenomena might be photo-inducedswitching of individual molecules, which results in large-amplitude relaxation in liquidsor photodriven phase transitions of liquid crystals, phenomena for which nonadiabaticquantum dynamics methods were developed. The other end of relevant time scales isfound in a broad range of microseconds, seconds or beyond and which governs e.g.non-equilibrium dynamics in polymer flows or blood cells in complex geometries likemicrovessels. Special mesoscopic techniques are applied for these time- and length-scalesto couple the atomistic nature of particles to the hydrodynamics of flows....