Dissertation/Thesis Abstract

Classification of Atomic Environments Via the Gromov-Wasserstein Distance
by Kawano, Sakura, M.S., University of California, Davis, 2020, 62; 27998403
Abstract (Summary)

Interpreting molecular dynamics simulations usually involves automated classification of local atomic environments to identify regions of interest. Existing approaches are generally limited to a small number of reference structures and only include limited information about the local chemical composition. This work proposes to use a variant of the Gromov-Wasserstein (GW) distance to quantify the difference between a local atomic environment and a set of arbitrary reference environments in a way that is sensitive to atomic displacements, missing atoms, and differences in chemical composition. This involves describing a local atomic environment as a finite metric measure space, which has the additional advantages of not requiring the local environment to be centered on an atom and of not making any assumptions about the material class. Numerical examples illustrate the efficacy and versatility of the algorithm.

Indexing (document details)
Advisor: Mason, Jeremy K.
Commitee: Moule, Adam, Kulkarni, Ambarish R., Kukreja, Roopali
School: University of California, Davis
Department: Chemical Engineering
School Location: United States -- California
Source: MAI 82/2(E), Masters Abstracts International
Source Type: DISSERTATION
Subjects: Materials science
Keywords: Gromov-Wasserstein distance, Molecular dynamics, Structure identification
Publication Number: 27998403
ISBN: 9798664726268
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