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)

Abstract

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
• Status: Published
• Refereed: Yes
• 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: 1948-7185
• 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

Project Code	Award No	Project Name	Principal Investigator	Funder's Name	Funder Ref	Lead Dept
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304037		EPSRC International Centre-to-Centre Cronin	Leroy Cronin	Engineering and Physical Sciences Research Council (EPSRC)	EP/S030603/1	Chemistry
300591		Programmable Molecular Metal Oxides (PMMOs) - From Fundamentals to Application	Leroy Cronin	Engineering and Physical Sciences Research Council (EPSRC)	EP/R01308X/1	Chemistry
302667		3DSynth: Design and fabrication of cartridges for digital chemical synthesis	Leroy Cronin	Engineering and Physical Sciences Research Council (EPSRC)	EP/S017046/1	Chemistry
303747		Digital-Chemical-Robotics for Translation of Code to Molecules and Complex Chemical Systems	Leroy Cronin	Engineering and Physical Sciences Research Council (EPSRC)	EP/S019472/1	Chemistry
172151		SMARTPOM: Artificial-Intelligence Driven Discovery and Synthesis of Polyoxometalate Clusters	Leroy Cronin	European Research Council (ERC)	670467	Chemistry
302959		Microbial deployment of new-to-nature chemistries for refactoring the barriers between living and non-living matter	Leroy Cronin	European Commission (EC)	766975	Chemistry
173546		A molecular complexity approach to identifying bio-signatures, shadow-life, and new life forms	Leroy Cronin	John Templeton Foundation (TEMPLFOU)	60625	Chemistry
300851		Programmable Multiplexed Droplets and Arrays Containing Reaction Networks	Leroy Cronin	Defense Advanced Research Projects Agency (DARPA)	W911NF-18-2-0036	Chemistry