Non-adiabatic molecular dynamics of molecules in the presence of strong light-matter interactions

Zhang, Yu; Nelson, Tammie Renee; Tretiak, Sergei

doi:10.1063/1.5116550

Non-adiabatic molecular dynamics of molecules in the presence of strong light-matter interactions

Journal Article · Fri Oct 18 00:00:00 EDT 2019 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5116550· OSTI ID:1601401

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Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

When the interaction between a molecular system and confined light modes in an optical or plasmonic cavity is strong enough to overcome the dissipative process, hybrid light-matter states (polaritons) become the fundamental excitations in the system. The mixing between the light and matter characters modifies the photophysical and photochemical properties. Notably, it was reported that these polaritons can be employed to control photochemical reactions, charge and energy transfer, and other processes. In addition, according to recent studies, vibrational strong coupling can be employed to resonantly enhance the thermally-activated chemical reactions. In this work, a theoretical model and an efficient numerical method for studying the dynamics of molecules strongly interacting with quantum light are developed based on nonadiabatic excited-state molecular dynamics. The methodology was employed to study the cis-trans photoisomerization of a realistic molecule in a cavity. Numerical simulations demonstrate that the photochemical reactions can be controlled by tuning the properties of the cavity. In the calculated example, the isomerization is suppressed when polaritonic states develop a local minimum on the lower polaritonic state. Moreover, the observed reduction of isomerization is tunable via the photon energy and light-molecule coupling strength. However, the fluctuation in the transition dipole screens the effect of light-matter, which makes it harder to tune the photochemical properties via the coupling strength. These insights gained from this study suggest quantum control of photochemical reactions is possible by specially designed photonic or plasmonic cavities.

View Accepted Manuscript (DOE)

Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC)

Grant/Contract Number:: 89233218CNA000001

OSTI ID:: 1601401

Alternate ID(s):: OSTI ID: 1570869

Report Number(s):: LA-UR--19-24300

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 15 Vol. 151; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Kohn-Sham Approach to Quantum Electrodynamical Density Functional Theory: Exact Time-Dependent Effective Potentials in Real Space Flick, Johannes; Ruggenthaler, Michael; Appel, Heiko arXiv https://doi.org/10.48550/arxiv.1509.01069	text	January 2015
Vacuum Rabi splitting in a plasmonic cavity at the single quantum emitter limit Santhosh, Kotni; Bitton, Ora; Chuntonov, Lev arXiv https://doi.org/10.48550/arxiv.1511.00263	text	January 2015
Suppressing photochemical reactions with quantized light fields Galego, Javier; Garcia-Vidal, Francisco J.; Feist, Johannes arXiv https://doi.org/10.48550/arxiv.1606.04684	text	January 2016
Plasmon-Exciton-Polariton Lasing Ramezani, Mohammad; Halpin, Alexei; Fernández-Domínguez, Antonio I. arXiv https://doi.org/10.48550/arxiv.1606.06866	text	January 2016
Exact states and spectra of vibrationally dressed polaritons Zeb, M. Ahsan; Kirton, Peter G.; Keeling, Jonathan arXiv https://doi.org/10.48550/arxiv.1608.08929	text	January 2016
Tunable third-harmonic generation from polaritons in the ultrastrong coupling regime Barachati, Fábio; Simon, Janos; Getmanenko, Yulia A. arXiv https://doi.org/10.48550/arxiv.1703.08536	preprint	January 2017
Can ultrastrong coupling change ground state chemical reactions? Martínez-Martínez, Luis A.; Ribeiro, Raphael F.; Campos-González-Angulo, Jorge arXiv https://doi.org/10.48550/arxiv.1705.10655	text	January 2017
Entangled Photonic-Nuclear Molecular Dynamics of LiF in Quantum Optical Cavities Triana, Johan F.; Peláez, Daniel; Sanz-Vicario, José Luis arXiv https://doi.org/10.48550/arxiv.1801.07335	text	January 2018

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Light–Matter Hybrid-Orbital-Based First-Principles Methods: The Influence of Polariton Statistics Buchholz, Florian; Theophilou, Iris; Giesbertz, Klaas J. H. Journal of Chemical Theory and Computation, Vol. 16, Issue 9 https://doi.org/10.1021/acs.jctc.0c00469	journal	July 2020
Many electrons and the photon field Buchholz, Florian Konrad Friedrich Technische Universität Berlin https://doi.org/10.14279/depositonce-11355	text	January 2021
Many Electrons and the Photon Field -- The many-body structure of nonrelativistic quantum electrodynamics Buchholz, Florian arXiv https://doi.org/10.48550/arxiv.2102.11624	text	January 2021