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

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...

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Veröffentlicht in:	arXiv.org 2022-09
Hauptverfasser:	Avis, Samuel J, Panter, Jack R, Halim Kusumaatmaja
Format:	Artikel
Sprache:	eng
Schlagworte:	Granulation Physics - Computational Physics Robustness Search methods
Online-Zugang:	Volltext
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