期刊
JOURNAL OF CHEMICAL PHYSICS
卷 154, 期 9, 页码 -出版社
AIP Publishing
DOI: 10.1063/5.0037853
关键词
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资金
- Knut and Alice Wallenberg Foundation [2019.0140]
- Swedish Research Council [2018-05973, 2015-04153]
- Academy of Finland [332429, 295602]
- Polish National Science Center [2019/34/E/ST3/00359]
- CSC-IT Center for Science, Finland
- Aalto Science-IT project, Aalto University School of Science
- Interdisciplinary Center for Mathematical and Computational Modeling, University of Warsaw [G55-6]
- Academy of Finland (AKA) [332429, 332429] Funding Source: Academy of Finland (AKA)
- Swedish Research Council [2015-04153] Funding Source: Swedish Research Council
- Vinnova [2015-04153] Funding Source: Vinnova
This study demonstrates a subsystem approach that accurately predicts the optical spectra of nanoparticle-molecule assemblies with good computational efficiency, and can be extended to larger systems.
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.
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