Research Lines
Plasmonics
We develop fully atomistic models to compute the optical properties of plasmonic substrates, including metallic nanoparticles, nanoaggregates, graphene, and composite materials. Our methods are based on classical physics with refined quantum corrections, and can precisely replicate ab initio results and experimental measurements. The cost-effective computational nature of our models permits their application to realistic-scale structures while maintaining a complete atomistic depiction of the system.
Molecular Plasmonics
Our work involves developing comprehensive methods for describing the molecular systems interacting with plasmonic substrates. The methods are defined within a quantum mechanical/classical framework, which couples state-of-the-art methodologies to describe the molecular species and our fully atomistic approaches for plasmonics. These methods are extended to simulate the surface-enhanced response properties of molecules influenced by plasmonic structures.
QM/Classical Methods for condensed phase
We specialize in fully atomistic QM/classical methods for accurately simulating and explaining the spectral properties of molecular systems in condensed phases, such as solutions. Within the framework of focused models, we precisely describe the solute electronic structure, while we employ polarizable force fields to handle the solvent at a purely classical level.Â
Multilevel Methods
Within the framework of quantum embedding, we develop fully atomistic multilevel methods. These methods partition the system into two parts, which are both treated at the quantum level. The two regions are treated at different levels of accuracy while maintaining a purely quantum description of interactions between the different parts. By employing multilevel strategies, we aim to balance computational efficiency and accurate modeling.