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Disorder enhanced vibrational entanglement and dynamics in polaritonic chemistry
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Journal Article
Disorder enhanced vibrational entanglement and dynamics in polaritonic chemistry
2022
Overview
Collectively coupling molecular ensembles to a cavity has been demonstrated to modify chemical reactions akin to catalysis. Theoretically understanding this experimental finding remains an important challenge. In particular the role of quantum effects in such setups is an open question of fundamental and practical interest. Theoretical descriptions often neglect quantum entanglement between nuclear and electro-photonic degrees of freedom, e.g., by computing Ehrenfest dynamics. Here we discover that disorder can strongly enhance the build-up of this entanglement on short timescales after incoherent photo-excitation. We find that this can have direct consequences for nuclear coordinate dynamics. We analyze this phenomenon in a disordered Holstein-Tavis-Cummings model, a minimal toy model that includes all fundamental degrees of freedom. Using a numerical technique based on matrix product states we simulate the exact quantum dynamics of more than 100 molecules. Our results highlight the importance of beyond Born-Oppenheimer theories in polaritonic chemistry.
Experiments have shown that coupling ensembles of molecules to a cavity mode can modify chemical reactions, though theoretical studies have struggled to model the complexity of this many-body system. Here, matrix product states are used to study the reaction-relevant many-body quantum dynamics, revealing the importance of disorder on entanglement build-up.
Publisher
Nature Publishing Group UK,Nature Publishing Group,Nature Research,Nature Portfolio
