TY - JOUR
T1 - A robust and memory-efficient transition state search method for complex energy landscapes
AU - Avis, Samuel J.
AU - Panter, Jack R.
AU - Kusumaatmaja, Halim
N1 - 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).
PY - 2022/9/27
Y1 - 2022/9/27
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85139105893&partnerID=8YFLogxK
U2 - 10.1063/5.0102145
DO - 10.1063/5.0102145
M3 - Article
C2 - 36182442
AN - SCOPUS:85139105893
VL - 157
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 12
M1 - 124107
ER -