skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

This content will become publicly available on October 18, 2020

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

Authors:
ORCiD logo [1];  [1];  [2]
  1. Physics and Chemistry of Materials, Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA
  2. Physics and Chemistry of Materials, Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA, Center for Integrated Nanotechnologies, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1570869
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 151 Journal Issue: 15; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Zhang, Yu, Nelson, Tammie, and Tretiak, Sergei. Non-adiabatic molecular dynamics of molecules in the presence of strong light-matter interactions. United States: N. p., 2019. Web. doi:10.1063/1.5116550.
Zhang, Yu, Nelson, Tammie, & Tretiak, Sergei. Non-adiabatic molecular dynamics of molecules in the presence of strong light-matter interactions. United States. doi:10.1063/1.5116550.
Zhang, Yu, Nelson, Tammie, and Tretiak, Sergei. Mon . "Non-adiabatic molecular dynamics of molecules in the presence of strong light-matter interactions". United States. doi:10.1063/1.5116550.
@article{osti_1570869,
title = {Non-adiabatic molecular dynamics of molecules in the presence of strong light-matter interactions},
author = {Zhang, Yu and Nelson, Tammie and Tretiak, Sergei},
abstractNote = {},
doi = {10.1063/1.5116550},
journal = {Journal of Chemical Physics},
number = 15,
volume = 151,
place = {United States},
year = {2019},
month = {10}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on October 18, 2020
Publisher's Version of Record

Save / Share:

Works referenced in this record:

That Little Extra Kick: Nonadiabatic Effects in Acetaldehyde Photodissociation
journal, October 2016

  • Vincent, Jordan C.; Muuronen, Mikko; Pearce, Kirk C.
  • The Journal of Physical Chemistry Letters, Vol. 7, Issue 20
  • DOI: 10.1021/acs.jpclett.6b02037

Solvent effects in time-dependent self-consistent field methods. I. Optical response calculations
journal, January 2015

  • Bjorgaard, J. A.; Kuzmenko, V.; Velizhanin, K. A.
  • The Journal of Chemical Physics, Vol. 142, Issue 4
  • DOI: 10.1063/1.4905828

Photoisomerization dynamics of stilbenes
journal, May 1991


Can Ultrastrong Coupling Change Ground-State Chemical Reactions?
journal, November 2017

  • Martínez-Martínez, Luis A.; Ribeiro, Raphael F.; Campos-González-Angulo, Jorge
  • ACS Photonics, Vol. 5, Issue 1
  • DOI: 10.1021/acsphotonics.7b00610

The Optical Properties of Metal Nanoparticles:  The Influence of Size, Shape, and Dielectric Environment
journal, January 2003

  • Kelly, K. Lance; Coronado, Eduardo; Zhao, Lin Lin
  • The Journal of Physical Chemistry B, Vol. 107, Issue 3
  • DOI: 10.1021/jp026731y

Conical intersections induced by light: Berry phase and wavepacket dynamics
journal, August 2011

  • Halász, Gábor J.; Vibók, Ágnes; Šindelka, Milan
  • Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 44, Issue 17
  • DOI: 10.1088/0953-4075/44/17/175102

Photoisomerization of the cyanoacrylic acid acceptor group – a potential problem for organic dyes in solar cells
journal, January 2014

  • Zietz, Burkhard; Gabrielsson, Erik; Johansson, Viktor
  • Physical Chemistry Chemical Physics, Vol. 16, Issue 6
  • DOI: 10.1039/c3cp54048k

Vacuum Rabi splitting in a plasmonic cavity at the single quantum emitter limit
journal, June 2016

  • Santhosh, Kotni; Bitton, Ora; Chuntonov, Lev
  • Nature Communications, Vol. 7, Issue 1
  • DOI: 10.1038/ncomms11823

Suppressing photochemical reactions with quantized light fields
journal, December 2016

  • Galego, Javier; Garcia-Vidal, Francisco J.; Feist, Johannes
  • Nature Communications, Vol. 7, Issue 1
  • DOI: 10.1038/ncomms13841

Dynamics of Strongly Coupled Modes between Surface Plasmon Polaritons and Photoactive Molecules: The Effect of the Stokes Shift
journal, December 2016


Adiabatic time-dependent density functional methods for excited state properties
journal, October 2002

  • Furche, Filipp; Ahlrichs, Reinhart
  • The Journal of Chemical Physics, Vol. 117, Issue 16
  • DOI: 10.1063/1.1508368

Electronic density-matrix algorithm for nonadiabatic couplings in molecular dynamics simulations
journal, January 2001

  • Tommasini, M.; Chernyak, V.; Mukamel, S.
  • International Journal of Quantum Chemistry, Vol. 85, Issue 4-5
  • DOI: 10.1002/qua.1528

Novel photochemistry of molecular polaritons in optical cavities
journal, January 2016

  • Bennett, Kochise; Kowalewski, Markus; Mukamel, Shaul
  • Faraday Discussions, Vol. 194
  • DOI: 10.1039/c6fd00095a

Microscopic theory of polariton lasing via vibronically assisted scattering
journal, August 2013


Polaritonic Chemistry with Organic Molecules
journal, October 2017


Perspective: Nonadiabatic dynamics theory
journal, December 2012

  • Tully, John C.
  • The Journal of Chemical Physics, Vol. 137, Issue 22
  • DOI: 10.1063/1.4757762

Light Absorption and Energy Transfer in the Antenna Complexes of Photosynthetic Organisms
journal, March 2016


Phase transition of a perovskite strongly coupled to the vacuum field
journal, January 2014

  • Wang, Shaojun; Mika, Arkadiusz; Hutchison, James A.
  • Nanoscale, Vol. 6, Issue 13
  • DOI: 10.1039/c4nr01971g

Mixed quantum–classical dynamics
journal, January 1998


Nonadiabatic Excited-State Molecular Dynamics: Modeling Photophysics in Organic Conjugated Materials
journal, February 2014

  • Nelson, Tammie; Fernandez-Alberti, Sebastian; Roitberg, Adrian E.
  • Accounts of Chemical Research, Vol. 47, Issue 4
  • DOI: 10.1021/ar400263p

Realizing Strong Light-Matter Interactions between Single-Nanoparticle Plasmons and Molecular Excitons at Ambient Conditions
journal, April 2015


Photoactive High Explosives: Linear and Nonlinear Photochemistry of Petrin Tetrazine Chloride
journal, May 2015

  • Greenfield, Margo T.; McGrane, Shawn D.; Bolme, Cindy A.
  • The Journal of Physical Chemistry A, Vol. 119, Issue 20
  • DOI: 10.1021/acs.jpca.5b02092

Artifacts due to trivial unavoided crossings in the modeling of photoinduced energy transfer dynamics in extended conjugated molecules
journal, December 2013


Photochromism of Diarylethene Molecules and Crystals: Memories, Switches, and Actuators
journal, November 2014

  • Irie, Masahiro; Fukaminato, Tuyoshi; Matsuda, Kenji
  • Chemical Reviews, Vol. 114, Issue 24
  • DOI: 10.1021/cr500249p

Ab initio Ehrenfest dynamics
journal, August 2005

  • Li, Xiaosong; Tully, John C.; Schlegel, H. Bernhard
  • The Journal of Chemical Physics, Vol. 123, Issue 8
  • DOI: 10.1063/1.2008258

Conical intersections and double excitations in time-dependent density functional theory
journal, March 2006

  • Levine, Benjamin G.; Ko, Chaehyuk; Quenneville, Jason
  • Molecular Physics, Vol. 104, Issue 5-7
  • DOI: 10.1080/00268970500417762

Cavity-Induced Modifications of Molecular Structure in the Strong-Coupling Regime
journal, November 2015

  • Galego, Javier; Garcia-Vidal, Francisco J.; Feist, Johannes
  • Physical Review X, Vol. 5, Issue 4
  • DOI: 10.1103/physrevx.5.041022

Room-temperature polariton lasing in an organic single-crystal microcavity
journal, April 2010


Identification of unavoided crossings in nonadiabatic photoexcited dynamics involving multiple electronic states in polyatomic conjugated molecules
journal, July 2012

  • Fernandez-Alberti, Sebastian; Roitberg, Adrian E.; Nelson, Tammie
  • The Journal of Chemical Physics, Vol. 137, Issue 1
  • DOI: 10.1063/1.4732536

Femtosecond Time-Resolved Photoelectron Spectroscopy
journal, April 2004

  • Stolow, Albert; Bragg, Arthur E.; Neumark, Daniel M.
  • Chemical Reviews, Vol. 104, Issue 4
  • DOI: 10.1021/cr020683w

Quantum molecular dynamics driven by short and intense light pulses: Towards the limits of the Floquet picture
journal, August 2004

  • Korolkov, Mikhail V.; Schmidt, Burkhard
  • Computer Physics Communications, Vol. 161, Issue 1-2
  • DOI: 10.1016/j.cpc.2004.04.006

Strong coupling between surface plasmon polaritons and emitters: a review
journal, December 2014


Chemical solutions for the closed-cycle storage of solar energy
journal, January 2011

  • Kucharski, Timothy J.; Tian, Yancong; Akbulatov, Sergey
  • Energy & Environmental Science, Vol. 4, Issue 11
  • DOI: 10.1039/c1ee01861b

Photoinduced Electron Transfer in the Strong Coupling Regime: Waveguide–Plasmon Polaritons
journal, March 2016


Non-adiabatic dynamics of molecules in optical cavities
journal, February 2016

  • Kowalewski, Markus; Bennett, Kochise; Mukamel, Shaul
  • The Journal of Chemical Physics, Vol. 144, Issue 5
  • DOI: 10.1063/1.4941053

Electronic Coherence and Collective Optical Excitations of Conjugated Molecules
journal, August 1997


Density-matrix representation of nonadiabatic couplings in time-dependent density functional (TDDFT) theories
journal, February 2000

  • Chernyak, Vladimir; Mukamel, Shaul
  • The Journal of Chemical Physics, Vol. 112, Issue 8
  • DOI: 10.1063/1.480511

Kohn–Sham approach to quantum electrodynamical density-functional theory: Exact time-dependent effective potentials in real space
journal, December 2015

  • Flick, Johannes; Ruggenthaler, Michael; Appel, Heiko
  • Proceedings of the National Academy of Sciences, Vol. 112, Issue 50
  • DOI: 10.1073/pnas.1518224112

Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics
journal, April 2018


Tilting a ground-state reactivity landscape by vibrational strong coupling
journal, February 2019


Ab initio non-adiabatic molecular dynamics
journal, January 2013

  • Tapavicza, Enrico; Bellchambers, Gregory D.; Vincent, Jordan C.
  • Physical Chemistry Chemical Physics, Vol. 15, Issue 42
  • DOI: 10.1039/c3cp51514a

Ab initio multiple spawning on laser-dressed states: a study of 1,3-cyclohexadiene photoisomerization via light-induced conical intersections
journal, July 2015

  • Kim, Jaehee; Tao, Hongli; Martinez, Todd J.
  • Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 48, Issue 16
  • DOI: 10.1088/0953-4075/48/16/164003

The road towards polaritonic devices
journal, July 2016

  • Sanvitto, Daniele; Kéna-Cohen, Stéphane
  • Nature Materials, Vol. 15, Issue 10
  • DOI: 10.1038/nmat4668

A classical analog for electronic degrees of freedom in nonadiabatic collision processes
journal, April 1979

  • Meyera), Hans‐Dieter; Miller, William H.
  • The Journal of Chemical Physics, Vol. 70, Issue 7
  • DOI: 10.1063/1.437910

Photoexcited Nonadiabatic Dynamics of Solvated Push–Pull π-Conjugated Oligomers with the NEXMD Software
journal, June 2018

  • Sifain, Andrew E.; Bjorgaard, Josiah A.; Nelson, Tammie R.
  • Journal of Chemical Theory and Computation, Vol. 14, Issue 8
  • DOI: 10.1021/acs.jctc.8b00103

Coherence Spectroscopy in the Condensed Phase: Insights into Molecular Structure, Environment, and Interactions
journal, October 2017


Ab Initio Nonadiabatic Quantum Molecular Dynamics
journal, February 2018


Coherent Control of Retinal Isomerization in Bacteriorhodopsin
journal, September 2006


Proton transfer in solution: Molecular dynamics with quantum transitions
journal, September 1994

  • Hammes‐Schiffer, Sharon; Tully, John C.
  • The Journal of Chemical Physics, Vol. 101, Issue 6
  • DOI: 10.1063/1.467455

Plasmonic Hot-Carrier-Mediated Tunable Photochemical Reactions
journal, July 2018


Conductivity in organic semiconductors hybridized with the vacuum field
journal, September 2015

  • Orgiu, E.; George, J.; Hutchison, J. A.
  • Nature Materials, Vol. 14, Issue 11
  • DOI: 10.1038/nmat4392

Atoms and molecules in cavities, from weak to strong coupling in quantum-electrodynamics (QED) chemistry
journal, March 2017

  • Flick, Johannes; Ruggenthaler, Michael; Appel, Heiko
  • Proceedings of the National Academy of Sciences, Vol. 114, Issue 12
  • DOI: 10.1073/pnas.1615509114

Cavity Femtochemistry: Manipulating Nonadiabatic Dynamics at Avoided Crossings
journal, May 2016

  • Kowalewski, Markus; Bennett, Kochise; Mukamel, Shaul
  • The Journal of Physical Chemistry Letters, Vol. 7, Issue 11
  • DOI: 10.1021/acs.jpclett.6b00864

Nonadiabatic Excited-State Molecular Dynamics Modeling of Photoinduced Dynamics in Conjugated Molecules
journal, May 2011

  • Nelson, Tammie; Fernandez-Alberti, Sebastian; Chernyak, Vladimir
  • The Journal of Physical Chemistry B, Vol. 115, Issue 18
  • DOI: 10.1021/jp109522g

Modifying Chemical Landscapes by Coupling to Vacuum Fields
journal, January 2012

  • Hutchison, James A.; Schwartz, Tal; Genet, Cyriaque
  • Angewandte Chemie International Edition, Vol. 51, Issue 7
  • DOI: 10.1002/anie.201107033

Manipulating azobenzene photoisomerization through strong light–molecule coupling
journal, November 2018


Light-Induced Conical Intersections: Topological Phase, Wave Packet Dynamics, and Molecular Alignment
journal, November 2011

  • Halász, Gábor J.; Šindelka, Milan; Moiseyev, Nimrod
  • The Journal of Physical Chemistry A, Vol. 116, Issue 11
  • DOI: 10.1021/jp206860p

Single-molecule strong coupling at room temperature in plasmonic nanocavities
journal, June 2016

  • Chikkaraddy, Rohit; de Nijs, Bart; Benz, Felix
  • Nature, Vol. 535, Issue 7610
  • DOI: 10.1038/nature17974

Coherent Light Harvesting through Strong Coupling to Confined Light
journal, August 2018


Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model
journal, June 1985

  • Dewar, Michael J. S.; Zoebisch, Eve G.; Healy, Eamonn F.
  • Journal of the American Chemical Society, Vol. 107, Issue 13
  • DOI: 10.1021/ja00299a024

Strong Light-Matter Interactions in Single Open Plasmonic Nanocavities at the Quantum Optics Limit
journal, June 2017


Exact States and Spectra of Vibrationally Dressed Polaritons
journal, November 2017


Plasmon-exciton-polariton lasing
journal, December 2016

  • Ramezani, Mohammad; Halpin, Alexei; Fernández-Domínguez, Antonio I.
  • Optica, Vol. 4, Issue 1
  • DOI: 10.1364/optica.4.000031

Configuration interaction singles, time-dependent Hartree–Fock, and time-dependent density functional theory for the electronic excited states of extended systems
journal, December 1999

  • Hirata, So; Head-Gordon, Martin; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 111, Issue 24
  • DOI: 10.1063/1.480443

Coherent exciton-vibrational dynamics and energy transfer in conjugated organics
journal, June 2018

  • Nelson, Tammie R.; Ondarse-Alvarez, Dianelys; Oldani, Nicolas
  • Nature Communications, Vol. 9, Issue 1
  • DOI: 10.1038/s41467-018-04694-8

Single-Molecule Chemistry with Surface- and Tip-Enhanced Raman Spectroscopy
journal, December 2016


Polariton-mediated energy transfer between organic dyes in a strongly coupled optical microcavity
journal, May 2014

  • Coles, David M.; Somaschi, Niccolo; Michetti, Paolo
  • Nature Materials, Vol. 13, Issue 7
  • DOI: 10.1038/nmat3950

Energy Transfer between Spatially Separated Entangled Molecules
journal, June 2017

  • Zhong, Xiaolan; Chervy, Thibault; Zhang, Lei
  • Angewandte Chemie International Edition, Vol. 56, Issue 31
  • DOI: 10.1002/anie.201703539

Novel Nanostructures and Materials for Strong Light–Matter Interactions
journal, October 2017


Nonadiabatic excited-state molecular dynamics: Treatment of electronic decoherence
journal, June 2013

  • Nelson, Tammie; Fernandez-Alberti, Sebastian; Roitberg, Adrian E.
  • The Journal of Chemical Physics, Vol. 138, Issue 22
  • DOI: 10.1063/1.4809568

Investigating New Reactivities Enabled by Polariton Photochemistry
journal, August 2019


A Simple Solution to the Trivial Crossing Problem in Surface Hopping
journal, January 2014

  • Wang, Linjun; Prezhdo, Oleg V.
  • The Journal of Physical Chemistry Letters, Vol. 5, Issue 4
  • DOI: 10.1021/jz500025c

Tunable Third-Harmonic Generation from Polaritons in the Ultrastrong Coupling Regime
journal, August 2017


Bi-CGSTAB: A Fast and Smoothly Converging Variant of Bi-CG for the Solution of Nonsymmetric Linear Systems
journal, March 1992

  • van der Vorst, H. A.
  • SIAM Journal on Scientific and Statistical Computing, Vol. 13, Issue 2
  • DOI: 10.1137/0913035

Hybrid Light–Matter States in a Molecular and Material Science Perspective
journal, October 2016


Manipulating molecules with quantum light
journal, March 2017

  • Kowalewski, Markus; Mukamel, Shaul
  • Proceedings of the National Academy of Sciences, Vol. 114, Issue 13
  • DOI: 10.1073/pnas.1702160114

Snapshots of cooperative atomic motions in the optical suppression of charge density waves
journal, November 2010

  • Eichberger, Maximilian; Schäfer, Hanjo; Krumova, Marina
  • Nature, Vol. 468, Issue 7325
  • DOI: 10.1038/nature09539

NEXMD Modeling of Photoisomerization Dynamics of 4-Styrylquinoline
journal, November 2018

  • Sifain, Andrew E.; Gifford, Brendan J.; Gao, David W.
  • The Journal of Physical Chemistry A, Vol. 122, Issue 49
  • DOI: 10.1021/acs.jpca.8b09103

Optical microcavities enhance the exciton coherence length and eliminate vibronic coupling in J-aggregates
journal, May 2015

  • Spano, F. C.
  • The Journal of Chemical Physics, Vol. 142, Issue 18
  • DOI: 10.1063/1.4919348

Cavity Born–Oppenheimer Approximation for Correlated Electron–Nuclear-Photon Systems
journal, March 2017

  • Flick, Johannes; Appel, Heiko; Ruggenthaler, Michael
  • Journal of Chemical Theory and Computation, Vol. 13, Issue 4
  • DOI: 10.1021/acs.jctc.6b01126

The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices
journal, January 1975


Molecular dynamics with electronic transitions
journal, July 1990

  • Tully, John C.
  • The Journal of Chemical Physics, Vol. 93, Issue 2
  • DOI: 10.1063/1.459170

Multiscale Molecular Dynamics Simulations of Polaritonic Chemistry
journal, August 2017

  • Luk, Hoi Ling; Feist, Johannes; Toppari, J. Jussi
  • Journal of Chemical Theory and Computation, Vol. 13, Issue 9
  • DOI: 10.1021/acs.jctc.7b00388

Entangled Photonic-Nuclear Molecular Dynamics of LiF in Quantum Optical Cavities
journal, February 2018

  • Triana, Johan F.; Peláez, Daniel; Sanz-Vicario, José Luis
  • The Journal of Physical Chemistry A, Vol. 122, Issue 8
  • DOI: 10.1021/acs.jpca.7b11833