English

On the global minimum of the classical potential energy for clusters bound by many-body forces

Atomic and Molecular Clusters 2024-09-04 v1 Mathematical Physics math.MP

Abstract

This note establishes, first of all, the monotonic increase with NN of the average KK-body energy of classical NN-body ground state configurations with NKN\geq K monomers that interact solely through a permutation-symmetric KK-body potential, for any fixed integer K2K\geq 2. For the special case K=2K=2 this result had previously been proved, and used successfully as a test criterion for optimality of computer-generated lists of putative ground states of NN-body clusters for various types of pairwise interactions. Second, related monotonicity results are established for NN-monomer ground state configurations whose monomers interact through additive mixtures of certain types of kk-meric potentials, k{1,...,K}k\in\{1,...,K\}, with K2K\geq 2 fixed and NKN\geq K. All the monotonicity results furnish simple necessary conditions for optimality that any pertinent list of computer-generated putative global minimum energies for NN-monomer clusters has to satisfy. As an application, databases of NN-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