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Particles and Fields

EPJ B - Atomistic details over longer time scales


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.

Time scale bridging in atomistic simulation of slow dynamics: viscous relaxation and defect activation
A. Kushima et al., Eur. Phys. J. B (2011) DOI: 10.1140/epjb/e2011-20075-4

L. Baudis, G. Dissertori, K. Skenderis and D. Zeppenfeld
We thank you and the Editorial Office for the editorial work during the submission and revision of the manuscripts. We are particularly grateful to the Referee for his/her valuable work which has contributed improving the scientific content of the manuscripts.

Claudio Cremaschini and Massimo Tessarotto, Silesian University in Opava, Czech Republic

ISSN: 1434-6044 (Print Edition)
ISSN: 1434-6052 (Electronic Edition)

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