Bridging-Time Scale Techniques and their Applications in Atomistic Computational Science

Focus Workshop
12 - 15 September 2016

Since molecular dynamics can only access small time scales, new atomistic simulation techniques are required for kinetic processes such as diffuion, protein folding or crystal growth. A major challenge is to develop methods to explore free energy surfaces and transitions through a multidisciplinary approach involving scientists from different disciplines.

Topics include

  • Kinetic Monte Carlo simulations with and without pre-defined event lists and Wang-Landau methods
  • Accelerated dynamics methods, e.g.  hyperdynamics, temperature accelerated dynamics
  • New developments in transition state theory
  • Basin and other methods for low energy barrier problems
  • Parallel algorithms including parallel replica dynamics
  • Barrier height determination and reaction pathways
  • Time acceleration through modification to potential energy surfaces
  • Applications of the techniques in biology, chemistry, physics and engineering

Invited speakers

*to be confirmed

Charlotte Becquart (FR)
Josep Bofill (ES)
Abhijit Chatterjee (IN)
Graeme Henkelman (USA)
Charles Jaffe (USA)
Hannes Jonsson (IS)
David Landau (USA)
Zhipan Liu (CN)
Enrique Martinez (USA)
Normand Mousseau (CA)
Maylise Nastar (FR)
Pär Olsson (SE)
Danny Perez (USA)
Wolfgang Quapp (DE)
Roman Schubert (UK)
Pratyush Tiwari (USA)
Gareth Tribello (UK)
Art Voter (USA)
Holger Waalkens (NL)
Haixuan Xu (USA)

Scientific Coordinators

Matthias Posselt (Helmholtz-Zentrum Dresden-Rossendorf, Germany)

Roger Smith (Loughborough University, UK)

Blas Uberuaga (Los Alamos National Laboratory, USA)


Amy Wright
(Max Planck Institute for the Physics of Complex Systems, Dresden, Germany)


Application is now closed.

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