A robust and memory-efficient transition state search method for complex energy landscapes

Avis, Samuel J.; Panter, Jack R.; Kusumaatmaja, Halim

Abstract

Locating transition states is crucial for investigating transition mechanisms in wide-ranging phenomena, from atomistic to macroscale systems. Existing methods, however, can struggle in problems with a large number of degrees of freedom, on-the-fly adaptive remeshing and coarse-graining, and energy landscapes that are locally flat or discontinuous. To resolve these challenges, we introduce a new double-ended method, the Binary-Image Transition State Search (BITSS). It uses just two states that converge to the transition state, resulting in a fast, flexible, and memory-efficient method. We also show that it is more robust compared to existing bracketing methods that use only two states. We demonstrate its versatility by applying BITSS to three very different classes of problems: Lennard-Jones clusters, shell buckling, and multiphase phase-field models.

Citation

Avis, S. J., Panter, J. R., & Kusumaatmaja, H. (2022). A robust and memory-efficient transition state search method for complex energy landscapes. The Journal of Chemical Physics, 157(12), Article 124107. https://doi.org/10.1063/5.0102145

• Journal Article Type: Article
• Acceptance Date: Sep 2, 2022
• Online Publication Date: Sep 27, 2022
• Publication Date: Sep 28, 2022
• Deposit Date: Oct 22, 2022
• Publicly Available Date: Oct 24, 2022
• Journal: The Journal of Chemical Physics
• Print ISSN: 0021-9606
• Electronic ISSN: 1089-7690
• Publisher: American Institute of Physics
• Peer Reviewed: Peer Reviewed
• Volume: 157
• Issue: 12
• Article Number: 124107
• DOI: https://doi.org/10.1063/5.0102145
• Public URL: https://durham-repository.worktribe.com/output/1188429
• Related Public URLs: https://arxiv.org/abs/2209.02541