An accelerated method for investigating spectral properties of dynamically evolving nanostructures

Jiang, Y., Sharma, A. and Cronin, L. (2023) An accelerated method for investigating spectral properties of dynamically evolving nanostructures. Journal of Physical Chemistry Letters, 14(16), pp. 3929-3938. (doi: 10.1021/acs.jpclett.3c00395) (PMID:37078273) (PMCID:PMC10150391)

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The discrete-dipole approximation (DDA) is widely applied to study the spectral properties of plasmonic nanostructures. However, the high computational cost limits the application of DDA in static geometries, making it impractical for investigating spectral properties during structural transformations. Here we developed an efficient method to simulate spectra of dynamically evolving structures by formulating an iterative calculation process based on the rank-one decomposition of matrices and DDA. By representing structural transformation as the change of dipoles and their properties, the updated polarizations can be computed efficiently. The improvement in computational efficiency was benchmarked, demonstrating up to several hundred times acceleration for a system comprising ca. 4000 dipoles. The rank-one decomposition accelerated DDA method (RD-DDA) can be used directly to investigate the optical properties of nanostructural transformations defined by atomic- or continuum-scale processes, which is essential for understanding the growth mechanisms of nanoparticles and algorithm-driven structural optimization toward enhanced optical properties.

Item Type:Articles
Glasgow Author(s) Enlighten ID:Jiang, Yibin and Sharma, Mr Abhishek and Cronin, Professor Lee
Authors: Jiang, Y., Sharma, A., and Cronin, L.
College/School:College of Science and Engineering > School of Chemistry
Journal Name:Journal of Physical Chemistry Letters
Publisher:American Chemical Society
ISSN (Online):1948-7185
Published Online:20 April 2023
Copyright Holders:Copyright © 2023 The Authors
First Published:First published in Journal of Physical Chemistry Letters 14(16): 3929-3938
Publisher Policy:Reproduced under a Creative Commons License

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