Related papers: Atomistic Multiscale Modeling of Colloidal Plasmon…
The description of optical properties of subnanometer junctions is particularly challenging. Purely classical approaches fail, because the quantum nature of electrons needs to be considered. Here we report on a novel classical fully…
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…
A multiscale model based on the coupling of the multiconfigurational self-consistent field (MCSCF) method and the classical atomistic polarizable Fluctuating Charges (FQ) force field is presented. The resulting MCSCF/FQ approach is…
The multiscale model combining the multiconfigurational self-consistent field (MCSCF) method with the fully atomistic polarizable Fluctuating Charges (FQ) force field (J. Chem. Theory Comput. 2024, 20, 9954-9967) is here extended to the…
The fully atomistic modeling of real-size plasmonic nanostructures is computationally demanding, therefore most calculations are limited to small-to-medium sized systems. However, plasmonic properties strongly depend on the actual shape and…
Investigating nanoplasmonics using time-dependent approaches permits shedding light on the dynamic optical properties of plasmonic structures, which are intrinsically connected with their potential applications in photochemistry and…
We present the extension of the quantum/classical polarizable fluctuating charge model to the calculation of single residues of quadratic response functions, as required for the computational modeling of two-photon absorption…
Quantum plasmonics explores how light interacts with collective charge oscillations at metal-dielectric interfaces, enabling strong confinement and enhanced quantum effects at the nanoscale. While traditional quantum optics focuses on…
In this work we introduce an effective approach to quantize the electromagnetic response of plasmonic metallic nanostructures. Their shape is arbitrary and they feature a realistic description of the frequency-dependent metal dielectric…
The fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles, named QM/FQF{\mu} (J. Chem. Theory Comput. 2019, 15, 2233-2245), is extended to the evaluation of nuclear gradients and the calculation of IR spectra…
Localized surface plasmons are charge density oscillations confined to metallic nanoparticles. Excitation of localized surface plasmons by an electromagnetic field at an incident wavelength where resonance occurs results in a strong light…
We present a formalism that enables the analytic calculation of the interaction of a spin-half particle with a polychromatic electromagnetic field. This powerful new approach provides a clear physical picture even for cases with highly…
We present an analytical model for describing complex dynamics of a hybrid system consisting of interacting classical and quantum resonant structures. Classical structures in our model correspond to plasmonic nano-resonators of different…
We present the first public release of plasmonX, a novel open-source code for simulating the plasmonic response of complex nanostructures. The code supports both fully atomistic and implicit descriptions of nanomaterials. In particular, it…
Plasmonic resonances of nanoparticles have drawn lots of attentions due to their interesting and useful properties such as strong field enhancements. These systems are typically studied using either classical electrodynamics or fully…
Quantum effects of plasmonic phenomena have been explored through ab-initio studies, but only for exceedingly small metallic nanostructures, leaving most experimentally relevant structures too large to handle. We propose instead an…
The temporal modulation of material parameters enables optical amplification within linear media. Here we consider the fundamental building block of plasmonics, a subwavelength metal nanoparticle, and study how temporal modulation alters…
Fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles, named QM/FQF{\mu} (J. Chem. Theory Comput. 2019, 15 2233-2245), is extended to the calculation of vertical excitation energies of solvated molecular…
In this paper we study, in the time domain, the interaction between localized surface plasmons and photons in arbitrarily shaped metal nanoparticles, by using the Hopfield approach to quantize the plasmon modes, where the electron…
Nanoscale fluid transport is typically pictured in terms of atomic-scale dynamics, as is natural in the real-space framework of molecular simulations. An alternative Fourier-space picture, that involves the collective charge fluctuation…