Structure Search with the Strategic Escape Algorithm

• Published in: Journal of chemical theory and computation Vol. 21; no. 7; pp. 3765 - 3773
• Main Authors: Burkhardt, Jordan, Jia, Yinglu, Li, Wan-Lu
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 08.04.2025
• Subjects: Algorithms; Atomic clusters; Computational efficiency; Effectiveness; Metal clusters; Potential energy; Structure Prediction
• ISSN: 1549-9618; 1549-9626; 1549-9626
• DOI: 10.1021/acs.jctc.4c01746

This work introduces the Strategic Escape (SE) algorithm, an approach that systematically ensures effective exploration of the potential energy surface during global minimum searches for atomic clusters. The SE algorithm prioritizes the escape from local minima prior to geometry optimization, leveraging a combination of randomized direction vectors, distance-based uniqueness criteria, and covalent bonding heuristics. These principles enhance structural diversity and computational efficiency by reducing redundant geometry optimizations. Additionally, a symmetry-guided seed generation method based on an adaptive polygon is proposed to provide diverse and physically realistic initial configurations. Together, these methods achieve a 2.3-fold improvement in computational efficiency compared to conventional Basin-Hopping approaches. The effectiveness of the SE algorithm is demonstrated through its application to boron, metal clusters, and binary-composition clusters, achieving rapid convergence to global minimum structures with high reliability. These advancements establish the SE algorithm as a robust and scalable tool for exploring complex chemical systems.