Mixed Atomistic-Implicit Quantum/Classical Approach to Molecular Nanoplasmonics
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arXiv
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| Hauptverfasser: | , , , , |
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| Format: | Preprint |
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2024
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| _version_ | 1866917819383283712 |
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| author | Illobre, Pablo Grobas Lafiosca, Piero Bonatti, Luca Giovannini, Tommaso Cappelli, Chiara |
| author_facet | Illobre, Pablo Grobas Lafiosca, Piero Bonatti, Luca Giovannini, Tommaso Cappelli, Chiara |
| contents | A multiscale QM/classical approach is presented, that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticles. The latter are described by a combined atomistic-continuum model, where the core is described using the implicit boundary element method (BEM) and the surface retains a fully atomistic picture and is treated employing the frequency-dependent fluctuating charge and fluctuating dipole ($ω$FQF$μ$) approach. The integrated QM/$ω$FQF$μ$-BEM model is numerically compared with state-of-the-art fully atomistic approaches, and the quality of the continuum/core partition is evaluated. The method is then extended to compute Surface-Enhanced Raman Scattering (SERS) within a Time-Dependent Density Functional Theory (TDDFT) framework. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2410_21168 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Mixed Atomistic-Implicit Quantum/Classical Approach to Molecular Nanoplasmonics Illobre, Pablo Grobas Lafiosca, Piero Bonatti, Luca Giovannini, Tommaso Cappelli, Chiara Chemical Physics Mesoscale and Nanoscale Physics A multiscale QM/classical approach is presented, that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticles. The latter are described by a combined atomistic-continuum model, where the core is described using the implicit boundary element method (BEM) and the surface retains a fully atomistic picture and is treated employing the frequency-dependent fluctuating charge and fluctuating dipole ($ω$FQF$μ$) approach. The integrated QM/$ω$FQF$μ$-BEM model is numerically compared with state-of-the-art fully atomistic approaches, and the quality of the continuum/core partition is evaluated. The method is then extended to compute Surface-Enhanced Raman Scattering (SERS) within a Time-Dependent Density Functional Theory (TDDFT) framework. |
| title | Mixed Atomistic-Implicit Quantum/Classical Approach to Molecular Nanoplasmonics |
| topic | Chemical Physics Mesoscale and Nanoscale Physics |
| url | https://arxiv.org/abs/2410.21168 |