Speaker
Description
Recent results on ensembles of the rotational-vibrational-electronic Shin-Metiu
model using variational tree-tensor network quantum dynamics will be discussed
first. This model captures rovibronic couplings exactly and beyond the
Born-Oppenheimer approximation, within the Pauli-Fierz Hamiltonian. Inspecting
the fully converged ground state for a range of coupling strengths we find out
that the cavity induces local modifications in individual molecules. However,
the extent of these modifications depends only on the per-molecule coupling
strength up until each molecule reaches the ultrastrong coupling regime.
Specific ansatze for the wavefunction let us investigate the
cavity-Born-Oppenheimer approximation as a limiting case.
Next, the application of MCTDH to excitonic-polaritonic and photo-chemical
problems will be shortly illustrated as well. MCTDH emerges as a robust and
flexible tool to study certain types of polaritonic Hamiltonians, delivering
benchmarks for approximate numerical methods and analytical results alike.
[1] Krupp, N.; Huber, M.; Luo, C.; Vendrell, O.
First Principles Simulation of the Collective Rovibronic Ground State in a Cavity.
Phys. Rev. Res. 2026, 8, 013118. https://doi.org/10.1103/tcpr-1wrh.
[2] Krupp, N.; Groenhof, G.; Vendrell, O.
Quantum Dynamics Simulation of Exciton-Polariton Transport.
Nat Commun 2025, 16, 5431. https://doi.org/10.1038/s41467-025-61298-9.
[3] Mellini, F.; Vendrell, O.
Competition between Coherent Ultrafast Energy Redistribution and Photochemistry in the Collective Strong Coupling Regime: The Role of Static Disorder.
J. Phys. Chem. Lett. 2025, 16, 6155–6162. https://doi.org/10.1021/acs.jpclett.5c01117.