Understanding non-perturbative and non-Markovian open quantum dynamics is crucial for unraveling complex processes in condensed matter and chemical systems. In this talk, I will present an efficient tensor network state solver developed for the hierarchical equations of motion (HEOM) approach, which enables the efficient and accurate simulation of open quantum systems in strongly correlated and non-equilibrium environments. Using this method, we explore two distinct scenarios in condensed phases: (1) non-adiabatic processes in molecular junctions, where current-induced bond rupture occurs under non-equilibrium conditions as a single molecule is sandwiched between two macroscopic electrodes, and (2) ground-state chemical reactions in polariton chemistry, where strong light-matter interactions modify molecular reactivities. Our results reveal the intricate interplay between quantum coherence, dissipation, and environmental effects, providing new insights into the dynamics of chemical reactions in complex quantum systems. This work advances the theoretical framework for studying open quantum dynamics and highlights the potential of tensor network methods in addressing challenging problems in quantum chemistry and condensed matter physics.
Laboratory for Materials Simulations (LMS)