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Hyperdynamics for entropic systems: time-space compression and pair correlation function approximation

Xin Zhou·Yi Jiang·Kurt Kremer·Hans Ziock·Steen Rasmussen
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Abstract

We develop a generalized hyperdynamics method, which is able to simulate slow dynamics in atomistic general (both energy and entropy-dominated) systems. We show that a few functionals of the pair correlation function, involving two-body entropy, form a low-dimensional collective space, which is a good approximation that is able to distinguish stable and transitional conformations. A bias potential, which raises the energy in stable regions, is constructed on the fly. We examine the slowly nucleation processes of a Lennard-Jones gas and show that our new method can generate correct long time dynamics without a prior knowledge.

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Xin Zhou, Yi Jiang, Kurt Kremer, Hans Ziock, Steen Rasmussen. 2006-08-17. Hyperdynamics for entropic systems: time-space compression and pair correlation function approximation. https://doi.org/10.1103/physreve.74.035701

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