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Avis, Samuel J., Panter, Jack R. 
ORCID: https://orcid.org/0000-0001-8523-7629 and Kusumaatmaja, Halim
(2022)
A robust and memory-efficient transition state search method for complex energy landscapes.
Journal of Chemical Physics, 157 (12).
ISSN 0021-9606
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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.
| Item Type: | Article |
|---|---|
| Additional Information: | Funding Information: S.J.A. is supported by a studentship from the Engineering and Physical Sciences Research Council (Grant No. EP/R513039/1). H.K. and J.R.P. acknowledge funding from the Engineering and Physical Sciences Research Council (Grant No. EP/V034154/1). Publisher Copyright: © 2022 Author(s). |
| Uncontrolled Keywords: | physics and astronomy(all),physical and theoretical chemistry ,/dk/atira/pure/subjectarea/asjc/3100 |
| Related URLs: | |
| Depositing User: | LivePure Connector |
| Date Deposited: | 12 Jan 2023 10:30 |
| Last Modified: | 12 Jan 2023 10:30 |
| URI: | https://ueaeprints.uea.ac.uk/id/eprint/90528 |
| DOI: | 10.1063/5.0102145 |
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