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.

• 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