EPJ B - Atomistic details over longer time scales

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Published on 22 August 2011

The conventional method for atomistic simulation, namely molecular dynamics (MD), is not well suited to resolve slow dynamical processes, that is processes associated with a system that gets trapped from time to time in deep local energy minima.

In a Colloquium paper in the European Physical Journal B, A. Kushima, J. Eapen, Ju Li, S. Yip and T. Zhu review the capabilities of biased molecular simulation methods such as metadynamics, autonomous basin climbing (ABC), strain-boost and adaptive boost simulations – methods designed to probe at the atomic level mechanisms that drive system-level behavior observable on macroscopic time scales.

The authors discuss adaptations of these methods applied to the study of glassy dynamics, creep deformation in stressed solids and diffusion. As these are rather different areas of condensed matter science, the aim is to draw attention to other complex processes involving anthropological or geological time scales, where behavior can be simulated at atomic resolution and understood in terms of micro-scale processes of molecular rearrangements and collective interactions.