Reformulating hyperdynamics without a transition state theory dividing surface

2010/04/27 by Woo Kyun Kim, Kim, Woo Kyun, Michael L. Falk +1
Mathematics · Physics and Astronomy · #Advanced Thermodynamics and Statistical Mechanics #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Mathematical Biology Tumor Growth #Quantum chaos and dynamical systems #cond-mat.mtrl-sci

paper · pdf · doi:10.48550/arxiv.1004.4703

arxiv created 2010/04/27 · openalex publication_date 2010/04/27 · arxiv updated 2010/04/28 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28

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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