Testing Lennard-Jones Clusters for Optimality

TL;DR

The paper introduces a necessary condition for optimality of Lennard-Jones clusters and demonstrates its effectiveness by testing existing data, identifying a non-optimal cluster among publicly available results.

Contribution

It presents a simple necessary optimality condition applicable to Lennard-Jones clusters and tests existing data, highlighting potential non-optimal configurations.

Findings

The necessary condition can identify non-optimal clusters.

A cluster with N=447 was shown to be non-optimal.

The condition is easy to implement in search algorithms.

Abstract

This note advertises a simple necessary condition for optimality that any list $N\mapsto v^x(N)$ of computer-generated putative lowest average pair energies $v^x(N)$ of clusters that consist of $N$ monomers has to satisfy, whenever the monomers interact with each other through pair forces satisfying Newton's ``actio equals re-actio.'' These can be quite complicated, as for instance in the TIP5P model with five-site potential for a rigid tetrahedral-shaped H$_2$O monomer of water, or as simple as the Lennard-Jones single-site potential for the center of an atomic monomer (which is also used for one site of the H$_2$O monomer in the TIP5P model, that in addition has four peripheral sites with Coulomb potentials). The empirical usefulness of the necessary condition is demonstrated by testing a list of publicly available Lennard-Jones cluster data that have been pooled from 17 sources, covering the interval $2\leq N\leq 1610$ without gaps. The data point for $N=447$ failed this test, meaning the listed $447$-particle Lennard-Jones cluster energy was not optimal. To implement this test for optimality in search algorithms for putatively optimal configurations is an easy task. Publishing only the data that pass the test would increase the odds that these are actually optimal, without guaranteeing it, though.