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arXiv · 1004.4703

Reformulating hyperdynamics without a transition state theory dividing surface

Woo Kyun Kim·Michael L. Falk
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Abstract

Reformulating hyperdynamics without using a transition state theory (TST) dividing surface makes it possible to accelerate conventional molecular dynamics (MD) simulation using a broader range of bias potentials. A new scheme to calculate the boost factor is also introduced that makes the hyperdynamics method more accurate and efficient. Novel bias potentials using the hyper-distance and the potential energy slope and curvature along the direction vector from a minimum to a current position can significantly reduce the computational overhead required. Results simulating an atomic force microscope (AFM) system validate the new methodology.

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Woo Kyun Kim, Michael L. Falk. 2010-04-27. Reformulating hyperdynamics without a transition state theory dividing surface. https://arxiv.org/abs/1004.4703

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