arXiv subjects

Luca Bonatti

Publications and source records attributed to Luca Bonatti.

3 recordsLinked to original sources

arXiv2025

plasmonX: an Open-Source Code for Nanoplasmonics

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 employs the frequency-dependent fluctuating charges ($\omega$FQ) and dipoles ($\omega$FQF$\mu$) models to describe the response properties of atomistic structures, including simple and $d$-metals, graphene-based structures, and multi-metal nanostructures. For implicit representations, the Boundary Element Method is implemented in both the dielectric polarizable continuum model (DPCM) and integral equation formalism (IEF-PCM) variants. The distribution also includes a post-processing module that enables analysis of electric field-induced properties such as charge density and electric field patterns.

cond-mat.mes-hall↗

arXiv2024

Mixed Atomistic-Implicit Quantum/Classical Approach to Molecular Nanoplasmonics

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 ($\omega$FQF$\mu$) approach. The integrated QM/$\omega$FQF$\mu$-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.

physics.chem-ph↗

arXiv2020

Graphene Plasmonics: a Novel Fully Atomistic Approach for Realistic Structures

We demonstrate that the plasmonic properties of realistic graphene and graphene-based materials can effectively and accurately be modeled by a novel, fully atomistic, yet classical, approach, named $ω$FQ. Such model is able to reproduce all plasmonic features of these materials, and their dependence on shape, dimension and fundamental physical parameters (Fermi energy, relaxation time and two-dimensional electron density). Remarkably, $ω$FQ is able to accurately reproduce experimental data for realistic structures of hundreds of nanometers ($\sim$ 370.000 atoms), which cannot be afforded by any \emph{ab-initio} method. Also, the atomistic nature of $ω$FQ permits the investigation of complex shapes, which can hardly be dealt with by exploiting widespread continuum approaches.

cond-mat.mes-hall↗