Theoretical Advances in Polariton Chemistry and Molecular Cavity Quantum Electrodynamics

Mandal, Arkajit; Taylor, Michael A.D.; Weight, Braden M.; Koessler, Eric R.; Li, Xinyang; Huo, Pengfei

doi:10.1021/acs.chemrev.2c00855

Theoretical Advances in Polariton Chemistry and Molecular Cavity Quantum Electrodynamics

Journal Article · Tue Aug 08 00:00:00 EDT 2023 · Chemical Reviews

DOI:https://doi.org/10.1021/acs.chemrev.2c00855· OSTI ID:1996166

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Univ. of Rochester, NY (United States); Columbia Univ., New York, NY (United States)
Univ. of Rochester, NY (United States)
Univ. of Rochester, NY (United States); Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

When molecules are coupled to an optical cavity, new light–matter hybrid states, so-called polaritons, are formed due to quantum light–matter interactions. With the experimental demonstrations of modifying chemical reactivities by forming polaritons under strong light–matter interactions, theorists have been encouraged to develop new methods to simulate these systems and discover new strategies to tune and control reactions. This review summarizes some of these exciting theoretical advances in polariton chemistry, in methods ranging from the fundamental framework to computational techniques and applications spanning from photochemistry to vibrational strong coupling. Even though the theory of quantum light–matter interactions goes back to the midtwentieth century, the gaps in the knowledge of molecular quantum electrodynamics (QED) have only recently been filled. We review recent advances made in resolving gauge ambiguities, the correct form of different QED Hamiltonians under different gauges, and their connections to various quantum optics models. Then, we review recently developed ab initio QED approaches which can accurately describe polariton states in a realistic molecule–cavity hybrid system. We then discuss applications using these method advancements. We review advancements in polariton photochemistry where the cavity is made resonant to electronic transitions to control molecular nonadiabatic excited state dynamics and enable new photochemical reactivities. When the cavity resonance is tuned to the molecular vibrations instead, ground-state chemical reaction modifications have been demonstrated experimentally, though its mechanistic principle remains unclear. We present some recent theoretical progress in resolving this mystery. Finally, we review the recent advances in understanding the collective coupling regime between light and matter, where many molecules can collectively couple to a single cavity mode or many cavity modes. We also lay out the current challenges in theory to explain the observed experimental results. We hope that this review will serve as a useful document for anyone who wants to become familiar with the context of polariton chemistry and molecular cavity QED and thus significantly benefit the entire community.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: National Science Foundation (NSF); USDOE

Grant/Contract Number:: 89233218CNA000001

OSTI ID:: 1996166

Report Number(s):: LA-UR-22-32227

Journal Information:: Chemical Reviews, Journal Name: Chemical Reviews Journal Issue: 16 Vol. 123; ISSN 0009-2665

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Vibrational Strong Coupling in Subwavelength Nanogap Patch Antenna at the Single Resonator Level Dayal, Govind; Morichika, Ikki; Ashihara, Satoshi The Journal of Physical Chemistry Letters, Vol. 12, Issue 12 https://doi.org/10.1021/acs.jpclett.1c00081	journal	March 2021
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Theory of Mode-Selective Chemistry through Polaritonic Vibrational Strong Coupling Li, Xinyang; Mandal, Arkajit; Huo, Pengfei The Journal of Physical Chemistry Letters, Vol. 12, Issue 29 https://doi.org/10.1021/acs.jpclett.1c01847	journal	July 2021
Quantum Effects in Chemical Reactions under Polaritonic Vibrational Strong Coupling Yang, Pei-Yun; Cao, Jianshu The Journal of Physical Chemistry Letters, Vol. 12, Issue 39 https://doi.org/10.1021/acs.jpclett.1c02210	journal	September 2021
Polaritonic Unitary Coupled Cluster for Quantum Computations Pavošević, Fabijan; Flick, Johannes The Journal of Physical Chemistry Letters, Vol. 12, Issue 37 https://doi.org/10.1021/acs.jpclett.1c02659	journal	September 2021
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A new symmetrical quasi-classical model for electronically non-adiabatic processes: Application to the case of weak non-adiabatic coupling Cotton, Stephen J.; Miller, William H. The Journal of Chemical Physics, Vol. 145, Issue 14 https://doi.org/10.1063/1.4963914	journal	October 2016
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On the adiabatic representation of Meyer-Miller electronic-nuclear dynamics Cotton, Stephen J.; Liang, Ruibin; Miller, William H. The Journal of Chemical Physics, Vol. 147, Issue 6 https://doi.org/10.1063/1.4995301	journal	August 2017
Symmetric quasi-classical dynamics with quasi-diabatic propagation scheme Sandoval C., Juan Sebastián; Mandal, Arkajit; Huo, Pengfei The Journal of Chemical Physics, Vol. 149, Issue 4 https://doi.org/10.1063/1.5036787	journal	July 2018
The symmetrical quasi-classical approach to electronically nonadiabatic dynamics applied to ultrafast exciton migration processes in semiconducting polymers Liang, Ruibin; Cotton, Stephen J.; Binder, Robert The Journal of Chemical Physics, Vol. 149, Issue 4 https://doi.org/10.1063/1.5037815	journal	July 2018
A symmetrical quasi-classical windowing model for the molecular dynamics treatment of non-adiabatic processes involving many electronic states Cotton, Stephen J.; Miller, William H. The Journal of Chemical Physics, Vol. 150, Issue 10 https://doi.org/10.1063/1.5087160	journal	March 2019
Trajectory-adjusted electronic zero point energy in classical Meyer-Miller vibronic dynamics: Symmetrical quasiclassical application to photodissociation Cotton, Stephen J.; Miller, William H. The Journal of Chemical Physics, Vol. 150, Issue 19 https://doi.org/10.1063/1.5094458	journal	May 2019
Ehrenfest and classical path dynamics with decoherence and detailed balance Nijjar, Parmeet; Jankowska, Joanna; Prezhdo, Oleg V. The Journal of Chemical Physics, Vol. 150, Issue 20 https://doi.org/10.1063/1.5095810	journal	May 2019
Electron transfer in confined electromagnetic fields Semenov, Alexander; Nitzan, Abraham The Journal of Chemical Physics, Vol. 150, Issue 17 https://doi.org/10.1063/1.5095940	journal	May 2019
State dependent ring polymer molecular dynamics for investigating excited nonadiabatic dynamics Chowdhury, Sutirtha N.; Huo, Pengfei The Journal of Chemical Physics, Vol. 150, Issue 24 https://doi.org/10.1063/1.5096276	journal	June 2019
Spin-mapping approach for nonadiabatic molecular dynamics Runeson, Johan E.; Richardson, Jeremy O. The Journal of Chemical Physics, Vol. 151, Issue 4 https://doi.org/10.1063/1.5100506	journal	July 2019
A short introduction to the Lindblad master equation Manzano, Daniel AIP Advances, Vol. 10, Issue 2 https://doi.org/10.1063/1.5115323	journal	February 2020
Non-adiabatic molecular dynamics of molecules in the presence of strong light-matter interactions Zhang, Yu; Nelson, Tammie; Tretiak, Sergei The Journal of Chemical Physics, Vol. 151, Issue 15 https://doi.org/10.1063/1.5116550	journal	October 2019
Properties of quantum dots coupled to plasmons and optical cavities Westmoreland, Dana E.; McClelland, Kevin P.; Perez, Kaitlyn A. The Journal of Chemical Physics, Vol. 151, Issue 21 https://doi.org/10.1063/1.5124392	journal	December 2019
Benchmarking semiclassical and perturbative methods for real-time simulations of cavity-bound emission and interference Hoffmann, Norah M.; Schäfer, Christian; Säkkinen, Niko The Journal of Chemical Physics, Vol. 151, Issue 24 https://doi.org/10.1063/1.5128076	journal	December 2019
Non-Hermitian approach for quantum plasmonics Cortes, Cristian L.; Otten, Matthew; Gray, Stephen K. The Journal of Chemical Physics, Vol. 152, Issue 8 https://doi.org/10.1063/1.5131762	journal	February 2020
Molecular polaritons for controlling chemistry with quantum optics Herrera, Felipe; Owrutsky, Jeffrey The Journal of Chemical Physics, Vol. 152, Issue 10 https://doi.org/10.1063/1.5136320	journal	March 2020
Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems Tancogne-Dejean, Nicolas; Oliveira, Micael J. T.; Andrade, Xavier The Journal of Chemical Physics, Vol. 152, Issue 12 https://doi.org/10.1063/1.5142502	journal	March 2020
Generalized spin mapping for quantum-classical dynamics Runeson, Johan E.; Richardson, Jeremy O. The Journal of Chemical Physics, Vol. 152, Issue 8 https://doi.org/10.1063/1.5143412	journal	February 2020
On the origin of ground-state vacuum-field catalysis: Equilibrium consideration Li, Tao E.; Nitzan, Abraham; Subotnik, Joseph E. The Journal of Chemical Physics, Vol. 152, Issue 23 https://doi.org/10.1063/5.0006472	journal	June 2020
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The shape of the electric dipole function determines the sub-picosecond dynamics of anharmonic vibrational polaritons Triana, Johan F.; Hernández, Federico J.; Herrera, Felipe The Journal of Chemical Physics, Vol. 152, Issue 23 https://doi.org/10.1063/5.0009869	journal	June 2020
Dynamics and spectroscopy of molecular ensembles in a lossy microcavity Ulusoy, Inga S.; Vendrell, Oriol The Journal of Chemical Physics, Vol. 153, Issue 4 https://doi.org/10.1063/5.0011556	journal	July 2020
Effect of many modes on self-polarization and photochemical suppression in cavities Hoffmann, Norah M.; Lacombe, Lionel; Rubio, Angel The Journal of Chemical Physics, Vol. 153, Issue 10 https://doi.org/10.1063/5.0012723	journal	September 2020
Ab initio polaritonic potential-energy surfaces for excited-state nanophotonics and polaritonic chemistry Flick, Johannes; Narang, Prineha The Journal of Chemical Physics, Vol. 153, Issue 9 https://doi.org/10.1063/5.0021033	journal	September 2020
A partially linearized spin-mapping approach for nonadiabatic dynamics. I. Derivation of the theory Mannouch, Jonathan R.; Richardson, Jeremy O. The Journal of Chemical Physics, Vol. 153, Issue 19 https://doi.org/10.1063/5.0031168	journal	November 2020
Simulating photodissociation reactions in bad cavities with the Lindblad equation Davidsson, Eric; Kowalewski, Markus The Journal of Chemical Physics, Vol. 153, Issue 23 https://doi.org/10.1063/5.0033773	journal	December 2020
Light–matter interaction of a molecule in a dissipative cavity from first principles Wang, Derek S.; Neuman, Tomáš; Flick, Johannes The Journal of Chemical Physics, Vol. 154, Issue 10 https://doi.org/10.1063/5.0036283	journal	March 2021
A quantum optics approach to photoinduced electron transfer in cavities Wellnitz, D.; Pupillo, G.; Schachenmayer, J. The Journal of Chemical Physics, Vol. 154, Issue 5 https://doi.org/10.1063/5.0037412	journal	February 2021
Molecular photodissociation enabled by ultrafast plasmon decay Torres-Sánchez, José; Feist, Johannes The Journal of Chemical Physics, Vol. 154, Issue 1 https://doi.org/10.1063/5.0037856	journal	January 2021
Multi-scale dynamics simulations of molecular polaritons: The effect of multiple cavity modes on polariton relaxation Tichauer, Ruth H.; Feist, Johannes; Groenhof, Gerrit The Journal of Chemical Physics, Vol. 154, Issue 10 https://doi.org/10.1063/5.0037868	journal	March 2021
Observation of photon-mode decoupling in a strongly coupled multimode microcavity Georgiou, Kyriacos; McGhee, Kirsty E.; Jayaprakash, Rahul The Journal of Chemical Physics, Vol. 154, Issue 12 https://doi.org/10.1063/5.0038086	journal	March 2021
Ring polymer quantization of the photon field in polariton chemistry Chowdhury, Sutirtha N.; Mandal, Arkajit; Huo, Pengfei The Journal of Chemical Physics, Vol. 154, Issue 4 https://doi.org/10.1063/5.0038330	journal	January 2021
Cavity-modulated ionization potentials and electron affinities from quantum electrodynamics coupled-cluster theory DePrince, A. Eugene The Journal of Chemical Physics, Vol. 154, Issue 9 https://doi.org/10.1063/5.0038748	journal	March 2021
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Ground state properties and infrared spectra of anharmonic vibrational polaritons of small molecules in cavities Fischer, Eric W.; Saalfrank, Peter The Journal of Chemical Physics, Vol. 154, Issue 10 https://doi.org/10.1063/5.0040853	journal	March 2021
Non-adiabatic Matsubara dynamics and non-adiabatic ring-polymer molecular dynamics Chowdhury, Sutirtha N.; Huo, Pengfei The Journal of Chemical Physics, Vol. 154, Issue 12 https://doi.org/10.1063/5.0042136	journal	March 2021
Comparing (stochastic-selection) ab initio multiple spawning with trajectory surface hopping for the photodynamics of cyclopropanone, fulvene, and dithiane Ibele, Lea M.; Lassmann, Yorick; Martínez, Todd J. The Journal of Chemical Physics, Vol. 154, Issue 10 https://doi.org/10.1063/5.0045572	journal	March 2021
Reproducibility of cavity-enhanced chemical reaction rates in the vibrational strong coupling regime Imperatore, Mario V.; Asbury, John B.; Giebink, Noel C. The Journal of Chemical Physics, Vol. 154, Issue 19 https://doi.org/10.1063/5.0046307	journal	May 2021
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Super-reaction: The collective enhancement of a reaction rate by molecular polaritons in the presence of energy fluctuations Thanh Phuc, Nguyen The Journal of Chemical Physics, Vol. 155, Issue 1 https://doi.org/10.1063/5.0052226	journal	July 2021
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Ab initio symmetric quasi-classical approach to investigate molecular Tully models Weight, Braden M.; Mandal, Arkajit; Huo, Pengfei The Journal of Chemical Physics, Vol. 155, Issue 8 https://doi.org/10.1063/5.0061934	journal	August 2021
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Negligible rate enhancement from reported cooperative vibrational strong coupling catalysis Wiesehan, Garret D.; Xiong, Wei The Journal of Chemical Physics, Vol. 155, Issue 24 https://doi.org/10.1063/5.0077549	journal	December 2021
A partially linearized spin-mapping approach for simulating nonlinear optical spectra Mannouch, Jonathan R.; Richardson, Jeremy O. The Journal of Chemical Physics, Vol. 156, Issue 2 https://doi.org/10.1063/5.0077744	journal	January 2022
Equation-of-motion cavity quantum electrodynamics coupled-cluster theory for electron attachment Liebenthal, Marcus D.; Vu, Nam; DePrince, A. Eugene The Journal of Chemical Physics, Vol. 156, Issue 5 https://doi.org/10.1063/5.0078795	journal	February 2022
Cavity quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. II. Analytic energy gradient Yang, Junjie; Pei, Zheng; Leon, Erick Calderon The Journal of Chemical Physics, Vol. 156, Issue 12 https://doi.org/10.1063/5.0082386	journal	March 2022
Independent trajectory mixed quantum-classical approaches based on the exact factorization Ha, Jong-Kwon; Min, Seung Kyu The Journal of Chemical Physics, Vol. 156, Issue 17 https://doi.org/10.1063/5.0084493	journal	May 2022
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Non-Hermitian cavity quantum electrodynamics–configuration interaction singles approach for polaritonic structure with ab initio molecular Hamiltonians McTague, Jonathan; Foley, Jonathan J. The Journal of Chemical Physics, Vol. 156, Issue 15 https://doi.org/10.1063/5.0091953	journal	April 2022
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Incorporating Lindblad decay dynamics into mixed quantum-classical simulations Koessler, Eric R.; Mandal, Arkajit; Huo, Pengfei The Journal of Chemical Physics, Vol. 157, Issue 6 https://doi.org/10.1063/5.0099922	journal	August 2022
Orbital-free methods for plasmonics: Linear response Della Sala, Fabio The Journal of Chemical Physics, Vol. 157, Issue 10 https://doi.org/10.1063/5.0100797	journal	September 2022
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