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


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Publication details

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

Journal or seriesJournal of Chemical Physics

ISSN0021-9606

eISSN1089-7690

Publication year2021

Publication date07/03/2021

Volume154

Issue number9

Article number094109

PublisherAmerican Institute of Physics

Publication countryUnited States

Publication languageEnglish

DOIhttps://doi.org/10.1063/5.0037853

Research data linkhttp://doi.org/10.5281/zenodo.4501057

Publication open accessOpenly available

Publication channel open accessPartially 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


Abstract

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.


Keywordsnanoparticlesnanostructuresplasmonsoptical propertiesdensity functional theory

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


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Ministry reportingYes

Reporting Year2021

JUFO rating1


Last updated on 2024-11-03 at 14:29