A multiscale quantum mechanical (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 is 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 (ωFQFμ) approach. The integrated QM/ωFQFμ-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 within a time-dependent density functional theory framework.
Mixed atomistic–implicit quantum/classical approach to molecular nanoplasmonics
Illobre, Pablo Grobas;Lafiosca, Piero;Bonatti, Luca;Giovannini, Tommaso
;Cappelli, Chiara
2025
Abstract
A multiscale quantum mechanical (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 is 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 (ωFQFμ) approach. The integrated QM/ωFQFμ-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 within a time-dependent density functional theory framework.File | Dimensione | Formato | |
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044103_1_5.0245629.pdf
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