An Accelerated Method for Investigating Spectral Properties of Dynamically Evolving Nanostructures

18 August 2022, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


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 hundreds 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 towards enhanced optical properties.


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