Simulating the Excited-State Dynamics of Polaritons with Ab Initio Multiple Spawning

Rana, Bhaskar; Hohenstein, Edward G.; Martínez, Todd J.

doi:10.1021/acs.jpca.3c06607

Title: Simulating the Excited-State Dynamics of Polaritons with Ab Initio Multiple Spawning

Journal Article · 18 December 2023 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI: https://doi.org/10.1021/acs.jpca.3c06607 · OSTI ID:2404885

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Stanford Univ., CA (United States); SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States). Photon Ultrafast Laser Science and Engineering Institute (PULSE); SLAC
Stanford Univ., CA (United States); SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States). Photon Ultrafast Laser Science and Engineering Institute (PULSE)

Over the past decade, there has been a growth of interest in polaritonic chemistry, where the formation of hybrid light–matter states (polaritons) can alter the course of photochemical reactions. These hybrid states are created by strong coupling between molecules and photons in resonant optical cavities and can even occur in the absence of light when the molecule is strongly coupled with the electromagnetic fluctuations of the vacuum field. Here, we present a first-principles model to simulate nonadiabatic dynamics of such polaritonic states inside optical cavities by leveraging graphical processing units (GPUs). Our first implementation of this model is specialized for a single molecule coupled to a single-photon mode confined inside the optical cavity but with any number of excited states computed using complete active space configuration interaction (CASCI) and a Jaynes–Cummings-type Hamiltonian. Using this model, we have simulated the excited-state dynamics of a single salicylideneaniline (SA) molecule strongly coupled to a cavity photon with the ab initio multiple spawning (AIMS) method. We demonstrate how the branching ratios of the photodeactivation pathways for this molecule can be manipulated by coupling to the cavity. We also show how one can stop the photoreaction from happening inside of an optical cavity. Finally, we also investigate cavity-based control of the ordering of two excited states (one optically bright and the other optically dark) inside a cavity for a set of molecules, where the dark and bright states are close in energy.

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Research Organization:: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB)

Grant/Contract Number:: AC02-76SF00515

OSTI ID:: 2404885

Journal Information:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory Journal Issue: 1 Vol. 128; ISSN 1089-5639

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (98)

Ground-State Chemical Reactivity under Vibrational Coupling to the Vacuum Electromagnetic Field Thomas, Anoop; George, Jino; Shalabney, Atef Angewandte Chemie, Vol. 128, Issue 38 https://doi.org/10.1002/ange.201605504	journal	August 2016
Collective Vibrational Strong Coupling Effects on Molecular Vibrational Relaxation and Energy Transfer: Numerical Insights via Cavity Molecular Dynamics Simulations** Li, Tao E.; Nitzan, Abraham; Subotnik, Joseph E. Angewandte Chemie, Vol. 133, Issue 28 https://doi.org/10.1002/ange.202103920	journal	June 2021
Modifying Chemical Landscapes by Coupling to Vacuum Fields Hutchison, James A.; Schwartz, Tal; Genet, Cyriaque Angewandte Chemie International Edition, Vol. 51, Issue 7 https://doi.org/10.1002/anie.201107033	journal	January 2012
Plasmonic Nanocavities Enable Self‐Induced Electrostatic Catalysis Climent, Clàudia; Galego, Javier; Garcia‐Vidal, Francisco J. Angewandte Chemie International Edition, Vol. 58, Issue 26 https://doi.org/10.1002/anie.201901926	journal	June 2019
Selective Modification for Red‐Shifted Excitability: A Small Change in Structure, a Huge Change in Photochemistry Becker, Yvonne; Roth, Sina; Scheurer, Maximilian Chemistry – A European Journal, Vol. 27, Issue 6 https://doi.org/10.1002/chem.202003672	journal	December 2020
Short‐Circuiting Azobenzene Photoisomerization with Electron‐Donating Substituents and Reactivating the Photochemistry with Chemical Modification Bandara, H. M. Dhammika; Cawley, Shannon; Gascón, José A. European Journal of Organic Chemistry, Vol. 2011, Issue 16 https://doi.org/10.1002/ejoc.201100216	journal	April 2011
Photochemistry in the strong coupling regime: A trajectory surface hopping scheme Fregoni, Jacopo; Corni, Stefano; Persico, Maurizio Journal of Computational Chemistry, Vol. 41, Issue 23 https://doi.org/10.1002/jcc.26369	journal	July 2020
TeraChem : A graphical processing unit ‐accelerated electronic structure package for large‐scale ab initio molecular dynamics Seritan, Stefan; Bannwarth, Christoph; Fales, Bryan S. WIREs Computational Molecular Science https://doi.org/10.1002/wcms.1494	journal	July 2020
Resonance Raman spectroscopy of butadiene: Demonstration of a 2 1Ag state below the 1 1Bu V state Chadwick, Richard R.; Gerrity, Daniel P.; Hudson, Bruce S. Chemical Physics Letters, Vol. 115, Issue 1 https://doi.org/10.1016/0009-2614(85)80095-6	journal	March 1985
Coherent dynamics in cavity femtochemistry: Application of the multi-configuration time-dependent Hartree method Vendrell, Oriol Chemical Physics, Vol. 509 https://doi.org/10.1016/j.chemphys.2018.02.008	journal	June 2018
Strong Coupling with Light Enhances the Photoisomerization Quantum Yield of Azobenzene Fregoni, Jacopo; Granucci, Giovanni; Persico, Maurizio Chem, Vol. 6, Issue 1 https://doi.org/10.1016/j.chempr.2019.11.001	journal	January 2020
Photochemistry with Quantum Optics from a Non-Adiabatic Quantum Trajectory Perspective Herrera, Felipe Chem, Vol. 6, Issue 1 https://doi.org/10.1016/j.chempr.2019.12.025	journal	January 2020
Solvent Effects on Ultrafast Photochemical Pathways Venkatraman, Ravi Kumar; Orr-Ewing, Andrew J. Accounts of Chemical Research, Vol. 54, Issue 23 https://doi.org/10.1021/acs.accounts.1c00549	journal	November 2021
Understanding Polaritonic Chemistry from Ab Initio Quantum Electrodynamics Ruggenthaler, Michael; Sidler, Dominik; Rubio, Angel Chemical Reviews, Vol. 123, Issue 19 https://doi.org/10.1021/acs.chemrev.2c00788	journal	September 2023
Theoretical Advances in Polariton Chemistry and Molecular Cavity Quantum Electrodynamics Mandal, Arkajit; Taylor, Michael A. D.; Weight, Braden M. Chemical Reviews, Vol. 123, Issue 16 https://doi.org/10.1021/acs.chemrev.2c00855	journal	August 2023
Ab Initio Nonadiabatic Quantum Molecular Dynamics Curchod, Basile F. E.; Martínez, Todd J. Chemical Reviews, Vol. 118, Issue 7 https://doi.org/10.1021/acs.chemrev.7b00423	journal	February 2018
Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics Crespo-Otero, Rachel; Barbatti, Mario Chemical Reviews, Vol. 118, Issue 15 https://doi.org/10.1021/acs.chemrev.7b00577	journal	April 2018
Semiclassical Real-Time Nuclear-Electronic Orbital Dynamics for Molecular Polaritons: Unified Theory of Electronic and Vibrational Strong Couplings Li, Tao E.; Tao, Zhen; Hammes-Schiffer, Sharon Journal of Chemical Theory and Computation, Vol. 18, Issue 5 https://doi.org/10.1021/acs.jctc.2c00096	journal	April 2022
Improved Complete Active Space Configuration Interaction Energies with a Simple Correction from Density Functional Theory Pijeau, Shiela; Hohenstein, Edward G. Journal of Chemical Theory and Computation, Vol. 13, Issue 3 https://doi.org/10.1021/acs.jctc.6b00893	journal	February 2017
Cavity Born–Oppenheimer Approximation for Correlated Electron–Nuclear-Photon Systems Flick, Johannes; Appel, Heiko; Ruggenthaler, Michael Journal of Chemical Theory and Computation, Vol. 13, Issue 4 https://doi.org/10.1021/acs.jctc.6b01126	journal	March 2017
An Ab Initio Exciton Model Including Charge-Transfer Excited States Li, Xin; Parrish, Robert M.; Liu, Fang Journal of Chemical Theory and Computation, Vol. 13, Issue 8 https://doi.org/10.1021/acs.jctc.7b00171	journal	July 2017
Multiscale Molecular Dynamics Simulations of Polaritonic Chemistry Luk, Hoi Ling; Feist, Johannes; Toppari, J. Jussi Journal of Chemical Theory and Computation, Vol. 13, Issue 9 https://doi.org/10.1021/acs.jctc.7b00388	journal	August 2017
Structure and Photochemistry of N-Salicylidene-p-carboxyaniline Isolated in Solid Argon Avadanei, Mihaela; Kuş, Nihal; Cozan, Vasile The Journal of Physical Chemistry A, Vol. 119, Issue 34 https://doi.org/10.1021/acs.jpca.5b06516	journal	August 2015
Effect of Nonplanarity on Excited-State Proton Transfer and Internal Conversion in Salicylideneaniline Pijeau, Shiela; Foster, Donneille; Hohenstein, Edward G. The Journal of Physical Chemistry A, Vol. 122, Issue 25 https://doi.org/10.1021/acs.jpca.8b02426	journal	May 2018
Chemistry in Quantum Cavities: Exact Results, the Impact of Thermal Velocities, and Modified Dissociation Sidler, Dominik; Ruggenthaler, Michael; Appel, Heiko The Journal of Physical Chemistry Letters, Vol. 11, Issue 18 https://doi.org/10.1021/acs.jpclett.0c01556	journal	August 2020
Photoprotecting Uracil by Coupling with Lossy Nanocavities Felicetti, Simone; Fregoni, Jacopo; Schnappinger, Thomas The Journal of Physical Chemistry Letters, Vol. 11, Issue 20 https://doi.org/10.1021/acs.jpclett.0c02236	journal	September 2020
Role of Cavity Losses on Nonadiabatic Couplings and Dynamics in Polaritonic Chemistry Antoniou, Panayiota; Suchanek, Figen; Varner, James F. The Journal of Physical Chemistry Letters, Vol. 11, Issue 21 https://doi.org/10.1021/acs.jpclett.0c02406	journal	October 2020
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
Low-Scaling Quantum Chemistry Approach to Excited-State Properties via an ab Initio Exciton Model: Application to Excitation Energy Transfer in a Self-Assembled Nanotube Morrison, Adrian F.; Herbert, John M. The Journal of Physical Chemistry Letters, Vol. 6, Issue 21 https://doi.org/10.1021/acs.jpclett.5b02109	journal	October 2015
Cavity Femtochemistry: Manipulating Nonadiabatic Dynamics at Avoided Crossings Kowalewski, Markus; Bennett, Kochise; Mukamel, Shaul The Journal of Physical Chemistry Letters, Vol. 7, Issue 11 https://doi.org/10.1021/acs.jpclett.6b00864	journal	May 2016
Resolving Ultrafast Photoinduced Deactivations in Water-Solvated Pyrimidine Nucleosides Pepino, Ana Julieta; Segarra-Martí, Javier; Nenov, Artur The Journal of Physical Chemistry Letters, Vol. 8, Issue 8 https://doi.org/10.1021/acs.jpclett.7b00316	journal	April 2017
Competition between Light-Induced and Intrinsic Nonadiabatic Phenomena in Diatomics Csehi, András; Halász, Gábor J.; Cederbaum, Lorenz S. The Journal of Physical Chemistry Letters, Vol. 8, Issue 7 https://doi.org/10.1021/acs.jpclett.7b00413	journal	March 2017
Fine Tuning of Retinal Photoinduced Decay in Solution Demoulin, Baptiste; Altavilla, Salvatore Flavio; Rivalta, Ivan The Journal of Physical Chemistry Letters, Vol. 8, Issue 18 https://doi.org/10.1021/acs.jpclett.7b01780	journal	September 2017
Coherent Light Harvesting through Strong Coupling to Confined Light Groenhof, Gerrit; Toppari, J. Jussi The Journal of Physical Chemistry Letters, Vol. 9, Issue 17 https://doi.org/10.1021/acs.jpclett.8b02032	journal	August 2018
Conical Intersections Induced by Quantum Light: Field-Dressed Spectra from the Weak to the Ultrastrong Coupling Regimes Szidarovszky, Tamás; Halász, Gábor J.; Császár, Attila G. The Journal of Physical Chemistry Letters, Vol. 9, Issue 21 https://doi.org/10.1021/acs.jpclett.8b02609	journal	October 2018
Squeezing Photons into a Point-Like Space Kim, Myung-Ki; Sim, Hongchul; Yoon, Seung Ju Nano Letters, Vol. 15, Issue 6 https://doi.org/10.1021/acs.nanolett.5b01204	journal	May 2015
Theoretical Challenges in Polaritonic Chemistry Fregoni, Jacopo; Garcia-Vidal, Francisco J.; Feist, Johannes ACS Photonics, Vol. 9, Issue 4 https://doi.org/10.1021/acsphotonics.1c01749	journal	February 2022
Suppressed Quenching and Strong-Coupling of Purcell-Enhanced Single-Molecule Emission in Plasmonic Nanocavities Kongsuwan, Nuttawut; Demetriadou, Angela; Chikkaraddy, Rohit ACS Photonics, Vol. 5, Issue 1 https://doi.org/10.1021/acsphotonics.7b00668	journal	November 2017
Polaritonic Chemistry with Organic Molecules Feist, Johannes; Galego, Javier; Garcia-Vidal, Francisco J. ACS Photonics, Vol. 5, Issue 1 https://doi.org/10.1021/acsphotonics.7b00680	journal	October 2017
Plasmonic Cavity Coupling Hugall, James T.; Singh, Anshuman; van Hulst, Niek F. ACS Photonics, Vol. 5, Issue 1 https://doi.org/10.1021/acsphotonics.7b01139	journal	November 2017
Ab Initio Optimized Effective Potentials for Real Molecules in Optical Cavities: Photon Contributions to the Molecular Ground State Flick, Johannes; Schäfer, Christian; Ruggenthaler, Michael ACS Photonics, Vol. 5, Issue 3 https://doi.org/10.1021/acsphotonics.7b01279	journal	December 2017
Ab Initio Nonadiabatic Dynamics of Multichromophore Complexes: A Scalable Graphical-Processing-Unit-Accelerated Exciton Framework Sisto, Aaron; Glowacki, David R.; Martinez, Todd J. Accounts of Chemical Research, Vol. 47, Issue 9 https://doi.org/10.1021/ar500229p	journal	July 2014
Experimental Coherent Laser Control of Physicochemical Processes Dantus, Marcos; Lozovoy, Vadim V. Chemical Reviews, Vol. 104, Issue 4, p. 1813-1860 https://doi.org/10.1021/cr020668r	journal	April 2004
Excited States of Butadiene to Chemical Accuracy: Reconciling Theory and Experiment Watson, Mark A.; Chan, Garnet Kin-Lic Journal of Chemical Theory and Computation, Vol. 8, Issue 11 https://doi.org/10.1021/ct300591z	journal	September 2012
Density Relaxation in Time-Dependent Density Functional Theory: Combining Relaxed Density Natural Orbitals and Multireference Perturbation Theories for an Improved Description of Excited States Ronca, Enrico; Angeli, Celestino; Belpassi, Leonardo Journal of Chemical Theory and Computation, Vol. 10, Issue 9 https://doi.org/10.1021/ct5004675	journal	July 2014
Characterization of ground and electronically excited states of o-hydroxybenzaldehyde and its non-hydrogen-bonded photorotamer in 12 K rare gas matrixes Morgan, Meredith A.; Orton, Edward.; Pimentel, George C. The Journal of Physical Chemistry, Vol. 94, Issue 20 https://doi.org/10.1021/j100383a034	journal	October 1990
Entropy-Controlled Asymmetric Photochemistry: Switching of Product Chirality by Solvent Inoue, Yoshihisa; Ikeda, Haruhiko; Kaneda, Masayuki Journal of the American Chemical Society, Vol. 122, Issue 2 https://doi.org/10.1021/ja993542t	journal	December 1999
Ab Initio Molecular Dynamics of Excited-State Intramolecular Proton Transfer Using Multireference Perturbation Theory ^† Coe, Joshua D.; Levine, Benjamin G.; Martínez, Todd J. The Journal of Physical Chemistry A, Vol. 111, Issue 44 https://doi.org/10.1021/jp072027b	journal	November 2007
Control of 1,3-Cyclohexadiene Photoisomerization Using Light-Induced Conical Intersections Kim, Jaehee; Tao, Hongli; White, James L. The Journal of Physical Chemistry A, Vol. 116, Issue 11 https://doi.org/10.1021/jp208384b	journal	December 2011
Initial Processes of Proton Transfer in Salicylideneaniline Studied by Time-Resolved Photoelectron Spectroscopy Sekikawa, Taro; Schalk, Oliver; Wu, Guorong The Journal of Physical Chemistry A, Vol. 117, Issue 14 https://doi.org/10.1021/jp4016036	journal	March 2013
Photodynamics of Schiff Base Salicylideneaniline: Trajectory Surface-Hopping Simulations Spörkel, Lasse; Cui, Ganglong; Thiel, Walter The Journal of Physical Chemistry A, Vol. 117, Issue 22 https://doi.org/10.1021/jp4028035	journal	May 2013
Ab Initio Multiple Spawning Dynamics of Excited Butadiene: Role of Charge Transfer Levine, Benjamin G.; Martínez, Todd J. The Journal of Physical Chemistry A, Vol. 113, Issue 46 https://doi.org/10.1021/jp907111u	journal	November 2009
Ab Initio Multiple Spawning: Photochemistry from First Principles Quantum Molecular Dynamics Ben-Nun, M.; Quenneville, Jason; Martínez, Todd J. The Journal of Physical Chemistry A, Vol. 104, Issue 22 https://doi.org/10.1021/jp994174i	journal	June 2000
Quantum Yield of Polariton Emission from Hybrid Light-Matter States Wang, Shaojun; Chervy, Thibault; George, Jino The Journal of Physical Chemistry Letters, Vol. 5, Issue 8 https://doi.org/10.1021/jz5004439	journal	March 2014
Single-molecule strong coupling at room temperature in plasmonic nanocavities Chikkaraddy, Rohit; de Nijs, Bart; Benz, Felix Nature, Vol. 535, Issue 7610 https://doi.org/10.1038/nature17974	journal	June 2016
Sub-nanometre control of the coherent interaction between a single molecule and a plasmonic nanocavity Zhang, Yao; Meng, Qiu-Shi; Zhang, Li Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/ncomms15225	journal	May 2017
Ultrastrong routes to new chemistry Fontcuberta i. Morral, Anna; Stellacci, Francesco Nature Materials, Vol. 11, Issue 4 https://doi.org/10.1038/nmat3284	journal	March 2012
Manipulating azobenzene photoisomerization through strong light–molecule coupling Fregoni, J.; Granucci, G.; Coccia, E. Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-06971-y	journal	November 2018
Cavity frequency-dependent theory for vibrational polariton chemistry Li, Xinyang; Mandal, Arkajit; Huo, Pengfei Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-21610-9	journal	February 2021
Energy-efficient pathway for selectively exciting solute molecules to high vibrational states via solvent vibration-polariton pumping Li, Tao E.; Nitzan, Abraham; Subotnik, Joseph E. Nature Communications, Vol. 13, Issue 1 https://doi.org/10.1038/s41467-022-31703-8	journal	July 2022
From a quantum-electrodynamical light–matter description to novel spectroscopies Ruggenthaler, Michael; Tancogne-Dejean, Nicolas; Flick, Johannes Nature Reviews Chemistry, Vol. 2, Issue 3 https://doi.org/10.1038/s41570-018-0118	journal	March 2018
Novel photochemistry of molecular polaritons in optical cavities Bennett, Kochise; Kowalewski, Markus; Mukamel, Shaul Faraday Discussions, Vol. 194 https://doi.org/10.1039/C6FD00095A	journal	January 2016
Atomistic non-adiabatic dynamics of the LH2 complex with a GPU-accelerated ab initio exciton model Sisto, Aaron; Stross, Clem; van der Kamp, Marc W. Physical Chemistry Chemical Physics, Vol. 19, Issue 23 https://doi.org/10.1039/C7CP00492C	journal	January 2017
Polariton chemistry: controlling molecular dynamics with optical cavities Ribeiro, Raphael F.; Martínez-Martínez, Luis A.; Du, Matthew Chemical Science, Vol. 9, Issue 30 https://doi.org/10.1039/C8SC01043A	journal	January 2018
Searching for pathways involving dressed states in optimal control theory von den Hoff, Philipp; Kowalewski, Markus; de Vivie-Riedle, Regina Faraday Discussions, Vol. 153 https://doi.org/10.1039/c1fd00031d	journal	January 2011
Ultrafast excited-state dynamics in photochromic N -salicylideneaniline studied by femtosecond time-resolved REMPI spectroscopy Okabe, Chie; Nakabayashi, Takakazu; Inokuchi, Yoshiya The Journal of Chemical Physics, Vol. 121, Issue 19 https://doi.org/10.1063/1.1801991	journal	November 2004
Electronic-structure and quantum dynamical study of the photochromism of the aromatic Schiff base salicylideneaniline Ortiz-Sánchez, Juan Manuel; Gelabert, Ricard; Moreno, Miquel The Journal of Chemical Physics, Vol. 129, Issue 21 https://doi.org/10.1063/1.3032215	journal	December 2008
Ab initio floating occupation molecular orbital-complete active space configuration interaction: An efficient approximation to CASSCF Slavíček, Petr; Martínez, Todd J. The Journal of Chemical Physics, Vol. 132, Issue 23 https://doi.org/10.1063/1.3436501	journal	June 2010
Electron impact study of the energy levels of t r a n s ‐1,3‐butadiene: II. Detailed analysis of valence and Rydberg transitions Doering, J. P.; McDiarmid, Ruth The Journal of Chemical Physics, Vol. 73, Issue 8 https://doi.org/10.1063/1.440587	journal	October 1980
Fluorescence from the 1 ¹ B _u state of t r a n s , t r a n s ‐1,3,5,7‐octatetraene in a free jet Heimbrook, Lou Ann; Kohler, Bryan E.; Levy, Irvin J. The Journal of Chemical Physics, Vol. 81, Issue 4 https://doi.org/10.1063/1.447888	journal	August 1984
Light-induced conical intersections in polyatomic molecules: General theory, strategies of exploitation, and application Demekhin, Philipp V.; Cederbaum, Lorenz S. The Journal of Chemical Physics, Vol. 139, Issue 15 https://doi.org/10.1063/1.4826172	journal	October 2013
Analytic first derivatives of floating occupation molecular orbital-complete active space configuration interaction on graphical processing units Hohenstein, Edward G.; Bouduban, Marine E. F.; Song, Chenchen The Journal of Chemical Physics, Vol. 143, Issue 1 https://doi.org/10.1063/1.4923259	journal	July 2015
Non-adiabatic dynamics of molecules in optical cavities Kowalewski, Markus; Bennett, Kochise; Mukamel, Shaul The Journal of Chemical Physics, Vol. 144, Issue 5 https://doi.org/10.1063/1.4941053	journal	February 2016
Analytic formulation of derivative coupling vectors for complete active space configuration interaction wavefunctions with floating occupation molecular orbitals Hohenstein, Edward G. The Journal of Chemical Physics, Vol. 145, Issue 17 https://doi.org/10.1063/1.4966235	journal	November 2016
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
An ab initio exciton model for singlet fission Li, Xin; Parrish, Robert M.; Martínez, Todd J. The Journal of Chemical Physics, Vol. 153, Issue 18 https://doi.org/10.1063/5.0028605	journal	November 2020
Cavity molecular dynamics simulations of vibrational polariton-enhanced molecular nonlinear absorption Li, Tao E.; Nitzan, Abraham; Subotnik, Joseph E. The Journal of Chemical Physics, Vol. 154, Issue 9 https://doi.org/10.1063/5.0037623	journal	March 2021
Atoms and molecules in cavities, from weak to strong coupling in quantum-electrodynamics (QED) chemistry Flick, Johannes; Ruggenthaler, Michael; Appel, Heiko Proceedings of the National Academy of Sciences, Vol. 114, Issue 12 https://doi.org/10.1073/pnas.1615509114	journal	March 2017
*Ab initio* multiple spawning dynamics of excited state intramolecular proton transfer: the role of spectroscopically dark states Coe, Joshua D.; J. Martinez, Todd Molecular Physics, Vol. 106, Issue 2-4 https://doi.org/10.1080/00268970801901514	journal	February 2008
Ab initio multiple spawning on laser-dressed states: a study of 1,3-cyclohexadiene photoisomerization via light-induced conical intersections Kim, Jaehee; Tao, Hongli; Martinez, Todd J. Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 48, Issue 16 https://doi.org/10.1088/0953-4075/48/16/164003	journal	July 2015
Quantum-electrodynamical density-functional theory: Bridging quantum optics and electronic-structure theory Ruggenthaler, Michael; Flick, Johannes; Pellegrini, Camilla Physical Review A, Vol. 90, Issue 1 https://doi.org/10.1103/PhysRevA.90.012508	journal	July 2014
Reversible Switching of Ultrastrong Light-Molecule Coupling Schwartz, T.; Hutchison, J. A.; Genet, C. Physical Review Letters, Vol. 106, Issue 19 https://doi.org/10.1103/PhysRevLett.106.196405	journal	May 2011
Cavity-Correlated Electron-Nuclear Dynamics from First Principles Flick, Johannes; Narang, Prineha Physical Review Letters, Vol. 121, Issue 11 https://doi.org/10.1103/PhysRevLett.121.113002	journal	September 2018
Catalysis by Dark States in Vibropolaritonic Chemistry Du, Matthew; Yuen-Zhou, Joel Physical Review Letters, Vol. 128, Issue 9 https://doi.org/10.1103/PhysRevLett.128.096001	journal	February 2022
Observation of Self-Induced Rabi Oscillations in Two-Level Atoms Excited Inside a Resonant Cavity: The Ringing Regime of Superradiance Kaluzny, Y.; Goy, P.; Gross, M. Physical Review Letters, Vol. 51, Issue 13 https://doi.org/10.1103/PhysRevLett.51.1175	journal	September 1983
Observation of normal-mode splitting for an atom in an optical cavity Thompson, R. J.; Rempe, G.; Kimble, H. J. Physical Review Letters, Vol. 68, Issue 8 https://doi.org/10.1103/PhysRevLett.68.1132	journal	February 1992
Coupled Cluster Theory for Molecular Polaritons: Changing Ground and Excited States Haugland, Tor S.; Ronca, Enrico; Kjønstad, Eirik F. Physical Review X, Vol. 10, Issue 4 https://doi.org/10.1103/PhysRevX.10.041043	journal	December 2020
Cavity-Induced Modifications of Molecular Structure in the Strong-Coupling Regime Galego, Javier; Garcia-Vidal, Francisco J.; Feist, Johannes Physical Review X, Vol. 5, Issue 4 https://doi.org/10.1103/PhysRevX.5.041022	journal	November 2015
Coherent Coupling of a Single Molecule to a Scanning Fabry-Perot Microcavity Wang, Daqing; Kelkar, Hrishikesh; Martin-Cano, Diego Physical Review X, Vol. 7, Issue 2 https://doi.org/10.1103/PhysRevX.7.021014	journal	April 2017
Exciton-polariton Bose-Einstein condensation Deng, Hui; Haug, Hartmut; Yamamoto, Yoshihisa Reviews of Modern Physics, Vol. 82, Issue 2 https://doi.org/10.1103/RevModPhys.82.1489	journal	May 2010
Comparison of quantum and semiclassical radiation theories with application to the beam maser Jaynes, E. T.; Cummings, F. W. Proceedings of the IEEE, Vol. 51, Issue 1 https://doi.org/10.1109/PROC.1963.1664	journal	January 1963
Coherent Control of Quantum Dynamics: The Dream Is Alive Warren, Warren S.; Rabitz, Herschel; Dahleh, Mohammed Science, Vol. 259, Issue 5101, p. 1581-1589 https://doi.org/10.1126/science.259.5101.1581	journal	March 1993
Tilting a ground-state reactivity landscape by vibrational strong coupling Thomas, A.; Lethuillier-Karl, L.; Nagarajan, K. Science, Vol. 363, Issue 6427 https://doi.org/10.1126/science.aau7742	journal	February 2019
Intermolecular vibrational energy transfer enabled by microcavity strong light–matter coupling Xiang, Bo; Ribeiro, Raphael F.; Du, Matthew Science, Vol. 368, Issue 6491 https://doi.org/10.1126/science.aba3544	journal	May 2020
Manipulating matter by strong coupling to vacuum fields Garcia-Vidal, Francisco J.; Ciuti, Cristiano; Ebbesen, Thomas W. Science, Vol. 373, Issue 6551 https://doi.org/10.1126/science.abd0336	journal	July 2021
Bose–Einstein Condensation of Exciton-Polaritons in Organic Microcavities Keeling, Jonathan; Kéna-Cohen, Stéphane Annual Review of Physical Chemistry, Vol. 71, Issue 1 https://doi.org/10.1146/annurev-physchem-010920-102509	journal	April 2020
Molecular Polaritonics: Chemical Dynamics Under Strong Light–Matter Coupling Li, Tao E.; Cui, Bingyu; Subotnik, Joseph E. Annual Review of Physical Chemistry, Vol. 73, Issue 1 https://doi.org/10.1146/annurev-physchem-090519-042621	journal	April 2022
Laser Control of Molecular Processes Brumer, Paul; Shapiro, Moshe Annual Review of Physical Chemistry, Vol. 43, Issue 1 https://doi.org/10.1146/annurev.pc.43.100192.001353	journal	October 1992

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
cavities
energy
excited states
molecules
reaction mechanisms

Title: Simulating the Excited-State Dynamics of Polaritons with Ab Initio Multiple Spawning

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