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

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

doi:10.1063/5.0102145

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

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

Authors

Samuel Avis sam.avis@durham.ac.uk
Post Doctoral Research Associate

Jack R. Panter

Professor Halim Kusumaatmaja halim.kusumaatmaja@durham.ac.uk
Professor

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
Related Public URLs	https://arxiv.org/abs/2209.02541

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Copyright Statement
© 2022 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license
(http://creativecommons.org/licenses/by/4.0/). https://doi.org/10.1063/5.0102145