This workshop will focus on current problems in materials sciences that are pertinent to multi-scale modeling. One example (that is of interest to the research of the organizers) is modeling and simulation of thin film growth, where coarse-grained (continuum) models describe the macroscopic evolution of the morphology, while microscopic calculations (such as density-functional theory) are indispensable input to these models. Also, the microscopics are often influences by long-range interactions; one important example is elasticity, and one needs to understand how continuum elasticity can be combined with atomistic or continuum simulation methods. It is the goal to bring together researchers with expertise in different theoretical approaches that are interested in solving multi-scale problems in materials science and condensed matter physics.
The main part of the workshop (October 17 – 20, 2005) will be followed by a mini-workshop on “Time Acceleration Methods in Atomistic Simulation” (October 21 – 22, 2005). The Organizers strongly encourage attendance at both workshops.
A significant challenge in materials sciences and biophysics is achieving long-time simulations that contain accurate atomic-scale detail. Molecular dynamics simulations can be based on potential energy surfaces derived from first principles and yield highly accurate dynamical information. However, these simulations cannot extend far beyond nanosecond times and often fall short of the required time scales to understand physical phenomena. In many condensed matter systems, dynamical evolution occurs via a series of rare events and a variety of methods,ranging from efficient transition state searches to kinetic Monte Carlo and accelerated molecular dynamics, have been proposed to accurately describe systems with rare-event dynamics on the mesoscale. Efforts are also underway to seamlessly link results of mesoscale simulations with continuum-based formulations relevant for engineering design. This mini-workshop will focus on new developments in these methods and their application to problems in materials and biology. It will immediately follow Workshop II: Multiscale Modeling in Condensed Matter and Materials Sciences (October 17 – 20, 2005).
(Pennsylvania State University)
Peter Kratzer (Fritz-Haber-Institut der Max-Planck-Gesellschaft)
Christian Ratsch, Chair (UCLA)
Dimitri Vvedensky (Imperial College)