A Bell-Evans-Polanyi principle for molecular dynamics trajectories and its implications for global optimization

TL;DR

This paper extends the Bell-Evans-Polanyi principle to molecular dynamics, showing that low energy trajectories are more efficient for global optimization by leading to fewer local minima before reaching the global minimum.

Contribution

The paper introduces a molecular dynamics Bell-Evans-Polanyi principle, linking trajectory energy to the likelihood of reaching low-energy minima, impacting global optimization strategies.

Findings

Low energy trajectories favor reaching low-energy minima.

Using low energy trajectories reduces the number of minima visited.

High energy trajectories are less efficient for global optimization.

Abstract

The Bell-Evans-Polanyi principle that is valid for a chemical reaction that proceeds along the reaction coordinate over the transition state is extended to molecular dynamics trajectories that in general do not cross the dividing surface between the initial and the final local minima at the exact transition state. Our molecular dynamics Bell-Evans-Polanyi principle states that low energy molecular dynamics trajectories are more likely to lead into the basin of attraction of a low energy local minimum than high energy trajectories. In the context of global optimization schemes based on molecular dynamics our molecular dynamics Bell-Evans-Polanyi principle implies that using low energy trajectories one needs to visit a smaller number of distinguishable local minima before finding the global minimum than when using high energy trajectories.