Beyond Molecular Dynamics: Long Time Atomic-Scale Simulations

Date

Mar 26, 2012 - Mar 29, 2012

Time

9:00 AM - 6:00 PM

Speaker

Charlotte Becquart, Matthias Posselt, Roger Smith

Affiliation

UMET Université Lille 1, France; Helmholtz-Zentrum Dresden-Rossendorf; Loughborough University, UK

Series

MPI-PKS Workshops, Seminare und Konferenzen

Language

en

Main Topic

Physik

Other Topics

Physik, Mathematik, Informatik, Materialien

Host

Sabine Strecker

Description

Molecular Dynamics (MD) is an extremely powerful tool for investigation of many phenomena including chemical reactions, protein folding, thin film growth and irradiation effects. It can be used with both classical empirical potentials to model the atomic interactions or through the direct use of ab-initio methods to determine the inter-atomic forces. With ever increasing computer power spatially large systems can be studied but the extension of time scales is much more difficult since kinetic processes such as chemical reactions and diffusion can take place over times many orders of magnitude greater than the numerical integration time step in an MD simulation. In a kinetic process a system can be trapped in a local minimum energy configuration for a period much longer than that for the transition to another metastable state. Thus the problem of extending time scales requires methods which go beyond MD. These algorithm explore the potential energy surfaces, determine the saddle points, surrounding a minimum energy site and the minimum energy and maximum flux paths and the relative probabilities for transitions to the next state of the system. The problem is not just to find an algorithms but to be able to develop efficient computational procedures to apply them to real life problems Many such methods have been proposed including kinetic Monte Carlo, milestoning, temperature accelerated dynamics, metadynamics but so far no preferred best method has emerged. In addition many of the implemented algorithms need to be more rigorously justified. The purpose of this workshop is to bring together scientists with different backgrounds, biologists, physicists, materials scientists, chemists, mathematicians and computer scientists to discuss recent developments in both the theory and algorithms behind long time scale dynamics techniques and also the application of new techniques to problems of topical interest. This workshop intends to provide a stimulating environment both for the exchange of ideas among established researchers and also to provide a forum where Ph.D. students entering into the field can learn from the world experts.

Links

• registration and full program

Last modified: Nov 23, 2011, 11:18:49 PM