A1 Journal article (refereed)
Dipolar coupling of nanoparticle-molecule assemblies : an efficient approach for studying strong coupling (2021)

Fojt, J., Rossi, T. P., Antosiewicz, T. J., Kuisma, M., & Erhart, P. (2021). Dipolar coupling of nanoparticle-molecule assemblies : an efficient approach for studying strong coupling. Journal of Chemical Physics, 154(9), Article 094109. https://doi.org/10.1063/5.0037853

JYU authors or editors

Publication details

All authors or editors: Fojt, Jakub; Rossi, Tuomas P.; Antosiewicz, Tomasz J.; Kuisma, Mikael; Erhart, Paul

Journal or series: Journal of Chemical Physics

ISSN: 0021-9606

eISSN: 1089-7690

Publication year: 2021

Publication date: 07/03/2021

Volume: 154

Issue number: 9

Article number: 094109

Publisher: American Institute of Physics

Publication country: United States

Publication language: English

DOI: https://doi.org/10.1063/5.0037853

Research data link: http://doi.org/10.5281/zenodo.4501057

Publication open access: Openly available

Publication channel open access: Partially open access channel

Publication is parallel published (JYX): https://jyx.jyu.fi/handle/123456789/74576

Web address of parallel published publication (pre-print): https://arxiv.org/abs/2101.05160


Strong light–matter interactions facilitate not only emerging applications in quantum and non-linear optics but also modifications of properties of materials. In particular, the latter possibility has spurred the development of advanced theoretical techniques that can accurately capture both quantum optical and quantum chemical degrees of freedom. These methods are, however, computationally very demanding, which limits their application range. Here, we demonstrate that the optical spectra of nanoparticle-molecule assemblies, including strong coupling effects, can be predicted with good accuracy using a subsystem approach, in which the response functions of different units are coupled only at the dipolar level. We demonstrate this approach by comparison with previous time-dependent density functional theory calculations for fully coupled systems of Al nanoparticles and benzene molecules. While the present study only considers few-particle systems, the approach can be readily extended to much larger systems and to include explicit optical-cavity modes.

Keywords: nanoparticles; nanostructures; plasmons; optical properties; density functional theory

Free keywords: polarizability; plasmons; optical spectroscopy; time dependent density functional theory; surface optics; nanoparticles; linear combination of atomic orbitals

Contributing organizations

Related projects

Ministry reporting: Yes

Reporting Year: 2021

JUFO rating: 1

Last updated on 2022-20-09 at 13:21