On the global minimum of the classical potential energy for clusters bound by many-body forces
Abstract
This note establishes, first of all, the monotonic increase with of the average -body energy of classical -body ground state configurations with monomers that interact solely through a permutation-symmetric -body potential, for any fixed integer . For the special case this result had previously been proved, and used successfully as a test criterion for optimality of computer-generated lists of putative ground states of -body clusters for various types of pairwise interactions. Second, related monotonicity results are established for -monomer ground state configurations whose monomers interact through additive mixtures of certain types of -meric potentials, , with fixed and . All the monotonicity results furnish simple necessary conditions for optimality that any pertinent list of computer-generated putative global minimum energies for -monomer clusters has to satisfy. As an application, databases of -body cluster energies computed with an additive mix of the dimeric Lennard-Jones and trimeric Axilrod--Teller interactions are inspected. We also address how many local minima satisfy the upper bound inferred from the monotonicity conditions, both from a theoretical and from an empirical perspective.
Keywords
Cite
@article{arxiv.2312.00988,
title = {On the global minimum of the classical potential energy for clusters bound by many-body forces},
author = {Michael K. -H. Kiessling and David J. Wales},
journal= {arXiv preprint arXiv:2312.00988},
year = {2024}
}
Comments
37 pages, 1 figure, 1 table. Accepted for publication in Journal of Statistical Physics