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

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

Research output: Contribution to journalArticlepeer-review

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.

Original languageEnglish
Article number124107
JournalJournal of Chemical Physics
Volume157
Issue number12
DOIs
Publication statusPublished - 27 Sep 2022
Externally publishedYes

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