Incorporating QM/MM molecular dynamics into the few-mode quantization approach for light-matter interactions in nanophotonic structures
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arXiv
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| Autori principali: | , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2025
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| _version_ | 1866917061552242688 |
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| author | Tichauer, Ruth H. Lednev, Maksim Groenhof, Gerrit Feist, Johannes |
| author_facet | Tichauer, Ruth H. Lednev, Maksim Groenhof, Gerrit Feist, Johannes |
| contents | In the context of light-matter interactions between organic chromophores and confined photons of (plasmonic) nano-resonators, we introduce a general framework that couples ab initio QM/MM molecular dynamics with few-mode field quantization to simulate light-matter interactions of molecular emitters at the nanoscale. Arbitrary, lossy, and spatially inhomogeneous photonic environments are represented by a minimal set of interacting modes fitted to their spectral density, while geometry-dependent molecular properties are computed on the fly. Applications to few-molecule strong coupling show that strong coupling persists when molecular degrees of freedom and disorder are included for the chosen system consisting of a nanoparticle dimer coupled to multiple emitters. At the same time, symmetry-protected degeneracies of two-level models are lifted. The framework further reveals how spatial field inhomogeneity and molecular disorder shape cavity-mediated energy transfer, illustrated for an HBQ-Methylene Blue donor-acceptor combination in a five-emitter system. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2511_03303 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Incorporating QM/MM molecular dynamics into the few-mode quantization approach for light-matter interactions in nanophotonic structures Tichauer, Ruth H. Lednev, Maksim Groenhof, Gerrit Feist, Johannes Optics Mesoscale and Nanoscale Physics Chemical Physics In the context of light-matter interactions between organic chromophores and confined photons of (plasmonic) nano-resonators, we introduce a general framework that couples ab initio QM/MM molecular dynamics with few-mode field quantization to simulate light-matter interactions of molecular emitters at the nanoscale. Arbitrary, lossy, and spatially inhomogeneous photonic environments are represented by a minimal set of interacting modes fitted to their spectral density, while geometry-dependent molecular properties are computed on the fly. Applications to few-molecule strong coupling show that strong coupling persists when molecular degrees of freedom and disorder are included for the chosen system consisting of a nanoparticle dimer coupled to multiple emitters. At the same time, symmetry-protected degeneracies of two-level models are lifted. The framework further reveals how spatial field inhomogeneity and molecular disorder shape cavity-mediated energy transfer, illustrated for an HBQ-Methylene Blue donor-acceptor combination in a five-emitter system. |
| title | Incorporating QM/MM molecular dynamics into the few-mode quantization approach for light-matter interactions in nanophotonic structures |
| topic | Optics Mesoscale and Nanoscale Physics Chemical Physics |
| url | https://arxiv.org/abs/2511.03303 |