Disorder enhanced vibrational entanglement and dynamics in polaritonic chemistry

• DOI: 10.1038/s42005-022-00892-5
• Publication Date: 2022-05-17T10:09:46Z
• Authors: David Wellnitz; Guido Pupillo; Johannes Schachen...
• Keywords: Dynamics

Abstract Collectively coupling molecular ensembles to a cavity has been demonstrated modify chemical reactions akin catalysis. Theoretically understanding this experimental finding remains an important challenge. In particular the role of quantum effects in such setups is open question fundamental and practical interest. Theoretical descriptions often neglect entanglement between nuclear electro-photonic degrees freedom, e.g., by computing Ehrenfest dynamics. Here we discover that disorder can strongly enhance build-up on short timescales after incoherent photo-excitation. We find have direct consequences for coordinate analyze phenomenon disordered Holstein-Tavis-Cummings model, minimal toy model includes all freedom. Using numerical technique based matrix product states simulate exact dynamics more than 100 molecules. Our results highlight importance beyond Born-Oppenheimer theories polaritonic chemistry.