Simulating structural transitions by direct transition current sampling: the example of LJ38

TL;DR

This paper introduces a novel simulation method that directly samples transition currents to efficiently study structural transitions, demonstrated on the LJ38 Lennard-Jones cluster, revealing known and new reaction pathways with less computational effort.

Contribution

The paper presents a new approach for simulating transition paths by sampling transition currents, reducing computational time compared to traditional methods.

Findings

Efficiently recovers known transition pathways in LJ38 cluster.

Uncovers new reaction pathways with reduced computational effort.

Demonstrates the method's effectiveness in complex phase transitions.

Abstract

Reaction paths and probabilities are inferred, in a usual Monte Carlo or Molecular Dynamic simulation, directly from the evolution of the positions of the particles. The process becomes time-consuming in many interesting cases in which the transition probabilities are small. A radically different approach consists of setting up a computation scheme where the object whose time evolution is simulated is the transition current itself. The relevant timescale for such a computation is the one needed for the transition probability rate to reach a stationary level, and this is usually substantially shorter than the passage time of an individual system. As an example, we show, in the context of the `benchmark' case of 38 particles interacting via the Lennard-Jones potential (`LJ38' cluster), how this method may be used to explore the reactions that take place between different phases, recovering efficiently known results and uncovering new ones with small computational effort.