General Information

The Department of Applied Mathematics of the University of Crete and the Institute of Applied and Computational Mathematics of the Foundation for Research and Science at Heraklion are organising a workshop with title:

Mathematical and Computational Methods for Accelerated Molecular, Stochastic and Hybrid Simulation

to be held in Heraklion, Crete between 25-27 June 2007.

Complex many-particle systems are one of the principal modeling tools in science and engineering that allow for a detailed description of materials properties and dynamics at the molecular level. Typical applications arise in micromagnetics, surface processes in catalysis and manufacturing, polymers and bio-macromolecules, to name only a few. From a computational perspective, such systems are typically simulated by Molecular Dynamics or Monte Carlo methods; however, despite the substantial progress in related algorithms, molecular simulations are typically limited to relatively short length and time scales, compared to device sizes and morphologies observed in experiments. In recent years there has been a growing interest in the applied science and engineering communities in developing accelerated computational methods for the simulation of microscopic and hybrid micro-macroscopic systems across scales.

A large class of such methods rely on the spatial and/or temporal coarse-graining of the microscopic models; in principle, coarse-grained models have fewer observables than the original molecular-level system and are allowed to take larger time-steps, making them computationally more efficient than direct numerical simulations. Conversely, even if coarse-grained algorithms are available, in many applications such as the simulation of polymer melts it is necessary to obtain local microscopic information, essentially having to reverse the coarse-graining by carrying out a microscopic reconstruction. Typically, molecularly-derived calculations involving coarse variables can be carried out explicitly only under simplifying assumptions and more complex interactions are usually investigated computationally, again though using substantial simplifications, resulting in many cases in unsatisfactory results. While such computations have been developed and used in science and engineering for several years now, they have attracted attention in the mathematical community only recently.

In this workshop we focus on this class of methods from a mathematical and computational perspective; some of the main underlying themes for discussion and presentation will include:

The challenges arising in these problems bring together a rich synergy of mathematical, statistical and computational tools, ranging from mathematical physics, stochastic processes and information theory to harmonic analysis and multilevel and adaptive methods for solving PDE's and SDE's.

The conference is sponsored by the European Commission under the Marie Curie International Reintegration Grant MIRG-CT-2005-517911, the Department of Applied Mathematics of the University of Crete and the Institute of Applied and Computational Mathematics of the Foundation for Research and Technology at Heraklion. The web page of the workshop was kindly offered by M. Plexousakis.

Organizers: Markos Katsoulakis, University of Massachusetts and IACM/FORTH, Georgios Kossioris, University of Crete and IACM/FORTH.

For further information please contact:

Mrs. Maria Papadaki
Institute of Applied and Computational Mathematics
Foundation for Research and Technology-Hellas
71110 Heraklion, Crete, GREECE
phone: +30-2810-391785
fax: +30-2810-391801