Bonobo Optimizer: A New Tool Toward the Global Optimization of Small Atomic Clusters

Abstract

In the realm of structural and bonding investigations within chemical systems, elucidating global minimum energy configurations stands as a paramount goal. As the systems increase in size and complexity, this pursuit becomes progressively challenging. Herein, we introduce Bonobo optimizer (BO), a metaheuristic algorithm inspired by the social and reproductive behaviors of bonobos, to the domain of chemical problem solving. Focusing on small carbon clusters, this study systematically evaluates BO's performance, showcasing its robustness and efficiency. Parametric studies highlight the algorithm's adaptability, consistently converging to global minimum structures. Rigorous statistical validation supports the results, and a comparative analysis against established global optimization algorithms underlines BO's superior efficiency. This exploration extends the applicability of BO to the optimization of atomic clusters, providing a promising avenue for future advancements in computational chemistry.