Testing Lennard-Jones Clusters for Optimality

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 $2\le N\le 1610$ 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.

arXiv comment12 pages, final revised and enlarged version based on comments received from referee. Accepted for publication in J. Chem. Phys

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