A recursive cell multipole method for atomistic electrodynamics models

Mark J. Bronson, Lasse Jensen

Research output: Contribution to journalArticlepeer-review


For large plasmonic nanoparticles, retardation effects become important once their length becomes comparable to the wavelength of light. However, most models do not incorporate retardation effects due to the high computational cost of solving for the optical properties of large atomistic electrodynamics systems. In this work, we derive and implement a recursive fast multipole method (FMM) in Cartesian coordinates that includes retardation effects. In this method, higher-order electrodynamic interaction tensors used for the FMM are calculated recursively, thus greatly reducing the implementation complexity of the model. This method allows for solving of the optical properties of large atomistic nanoparticles with controlled accuracy; in practice, taking the expansion to the fifth order provides a good balance of accuracy and computational time. Finally, we study the effects retardation has on the near- and far-field properties of large plasmonic nanoparticles with over a million atoms using this method. We specifically focus on nanorods and their dimers, which are known to generate highly confined fields in their junctions. In the future, this method can be applied to simulations in which accurate near-field properties are required, such as surface-enhanced Raman scattering.

Original languageEnglish (US)
Article number024121
JournalJournal of Chemical Physics
Issue number2
StatePublished - Jan 14 2024

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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