Inverse design of molecule–metal nanoparticle systems interacting with light for desired photophysical properties

Molecules close to a metal nanoparticle (NP) have significantly different photophysical properties from those of the isolated one. In order to harness the potential of the molecule-NP system, appropriate design guidelines are required. Here, we propose an inverse design method of the optimal molecule-NP systems and incident electric field for desired photophysical properties. It is based on a gradient-based optimization search within the time-dependent quantum chemical description for the molecule and the continuum model for the metal NP. We designed the optimal molecule, relative molecule-NP spatial conformation, and incident electric field of a molecule-NP system to maximize the population transfer to the target electronic state of the molecule. The design results were presented and discussed. The present method is promising as the basis for designing molecule-NP systems and incident fields and accelerates discoveries of efficient molecular plasmonics systems.