Unbiased Global Optimization of Lennard-Jones Clusters for N <= 201 by Conformational Space Annealing Method

TL;DR

This paper demonstrates that the conformational space annealing (CSA) method can reliably find all known lowest energy configurations of Lennard-Jones clusters up to 201 atoms without prior structural information, showcasing its robustness and general applicability.

Contribution

The paper introduces the CSA method as an effective, unbiased global optimization technique for Lennard-Jones clusters, capable of handling large systems without prior knowledge.

Findings

Successfully found all known lowest energy configurations up to 201 atoms.

Proved robustness of CSA with ten independent runs up to 183 atoms.

Indicated CSA's broad applicability to various systems.

Abstract

We apply the conformational space annealing (CSA) method to the Lennard-Jones clusters and find all known lowest energy configurations up to 201 atoms, without using extra information of the problem such as the structures of the known global energy minima. In addition, the robustness of the algorithm with respect to the randomness of initial conditions of the problem is demonstrated by ten successful independent runs up to 183 atoms. Our results indicate that the CSA method is a general and yet efficient global optimization algorithm applicable to many systems.