Special Seminar: Computational Modeling of Plasmon Photocatalysis

Noble metal nanoparticles exhibit efficient light absorption across a wide spectral range, largely attributed to Localized Surface Plasmon Resonance (LSPR). A primary objective within this research field is understanding hot-carrier dynamics generated through the decay of LSPR and their role in potential applications for harnessing solar radiation. Recent studies demonstrate chemical reactions occurring on nanoparticle surfaces at room temperature and with significantly lower laser intensities. Despite these advancements, understanding the mechanisms underlying plasmon-enhanced photocatalysis and attaining precise control over these processes pose substantial challenges. To this end, theoretical and computational modeling of such dynamical processes at the atomistic level becomes essential. However, existing methods possess their inherent constraints in representing dynamics at the nanoscale, leading to discrepancies between theory and experiments. In this talk, I will explore possibilities of integrating machine learning (ML) with quantum dynamics methods to facilitate efficient simulation of molecular reaction dynamics on nanoparticle surfaces. Additionally, I will discuss ongoing efforts and future challenges in modeling plasmon-molecule complexes using ML methods.