Reformulating hyperdynamics without a transition state theory dividing surface

TL;DR

This paper introduces a new hyperdynamics formulation that removes the need for a transition state dividing surface, enabling more flexible bias potentials and improving simulation efficiency and accuracy.

Contribution

A novel hyperdynamics approach that eliminates the transition state dividing surface and incorporates new bias potentials for enhanced computational performance.

Findings

Validated with atomic force microscope simulations

Significantly reduced computational overhead

Improved accuracy of hyperdynamics simulations

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.