Exact Potential Energy Surface for Molecules in Cavities

doi:10.1103/PhysRevLett.123.083201

This content will become publicly available on August 21, 2020

Title: Exact Potential Energy Surface for Molecules in Cavities

Authors:: Lacombe, Lionel; Hoffmann, Norah M.; Maitra, Neepa T.

Publication Date:: 2019-08-22

Sponsoring Org.:: USDOE

OSTI Identifier:: 1558697

Grant/Contract Number:: SC0015344

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review Letters

Additional Journal Information:: Journal Name: Physical Review Letters Journal Volume: 123 Journal Issue: 8; Journal ID: ISSN 0031-9007

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Lacombe, Lionel, Hoffmann, Norah M., and Maitra, Neepa T. Exact Potential Energy Surface for Molecules in Cavities.  United States: N. p., 2019. 
        Web.  doi:10.1103/PhysRevLett.123.083201.

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                    Lacombe, Lionel, Hoffmann, Norah M., & Maitra, Neepa T. Exact Potential Energy Surface for Molecules in Cavities.  United States.  doi:10.1103/PhysRevLett.123.083201.

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                    Lacombe, Lionel, Hoffmann, Norah M., and Maitra, Neepa T. Thu .  
        "Exact Potential Energy Surface for Molecules in Cavities".  United States.  doi:10.1103/PhysRevLett.123.083201.

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@article{osti_1558697,

  title        = {Exact Potential Energy Surface for Molecules in Cavities},

  author       = {Lacombe, Lionel and Hoffmann, Norah M. and Maitra, Neepa T.},

  abstractNote = {},

  doi          = {10.1103/PhysRevLett.123.083201},

  journal      = {Physical Review Letters},

  number       = 8,

  volume       = 123,

  place        = {United States},

  year         = {2019},

  month        = {8}

}

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DOI: 10.1103/PhysRevLett.123.083201

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Similar Records

This content will become publicly available on August 21, 2020

Title: Exact Potential Energy Surface for Molecules in Cavities

Citation Formats

Exact Factorization of the Time-Dependent Electron-Nuclear Wave Function journal, September 2010

Light-matter interactions via the exact factorization approach journal, August 2018

On the relation between cavity-dressed states, Floquet states, RWA and semiclassical models journal, October 1997

Description of Molecular Dynamics in Intense Laser Fields by the Time-Dependent Adiabatic State Approach: Application to Simultaneous Two-Bond Dissociation of CO 2 and Its Control journal, July 2003

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Is the Molecular Berry Phase an Artifact of the Born-Oppenheimer Approximation? journal, December 2014

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Strong Light–Matter Interaction in Quantum Emitter/Metal Hybrid Nanostructures journal, October 2017

From a quantum-electrodynamical light–matter description to novel spectroscopies journal, March 2018

Proton-coupled electron transfer reactions in solution: Molecular dynamics with quantum transitions for model systems journal, May 1997

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

Quantum-electrodynamical density-functional theory: Bridging quantum optics and electronic-structure theory journal, July 2014

Fragmentation due to centrifugal forces in the photodissociation of H 2 + in intense laser fields journal, September 2011

Surface Hopping Dynamics beyond Nonadiabatic Couplings for Quantum Coherence journal, February 2018

Suppressing photochemical reactions with quantized light fields journal, December 2016

On the numerical solution of the exact factorization equations journal, April 2019

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

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

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

Manipulating molecules with quantum light journal, March 2017

Cavity-Controlled Chemistry in Molecular Ensembles journal, June 2016

Polariton chemistry: controlling molecular dynamics with optical cavities journal, January 2018

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Polaritonic Chemistry with Organic Molecules journal, October 2017

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

Theoretical modelling of the dynamics of primary photoprocess of cyclopropanone journal, January 2019

Plasmonic Cavity Coupling journal, November 2017

Ab Initio Nonadiabatic Dynamics with Coupled Trajectories: A Rigorous Approach to Quantum (De)Coherence journal, June 2017

Nonadiabatic effects on the charge transfer rate constant: A numerical study of a simple model system journal, June 1995

Shedding light on correlated electron–photon states using the exact factorization journal, August 2018

The exact forces on classical nuclei in non-adiabatic charge transfer journal, February 2015

Special Issue on “Strong Coupling of Molecules to Cavities” journal, November 2017

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

Different flavors of nonadiabatic molecular dynamics journal, April 2019

Multiscale Molecular Dynamics Simulations of Polaritonic Chemistry journal, August 2017

Excited-State Molecular Dynamics Triggered by Light Pulses— Ab Initio Multiple Spawning vs Trajectory Surface Hopping journal, March 2019

Cavity quantum-electrodynamical polaritonically enhanced electron-phonon coupling and its influence on superconductivity journal, November 2018

Excited state dynamics with nonadiabatic transitions for model photoinduced proton-coupled electron transfer reactions journal, October 1997

Modification of excitation and charge transfer in cavity quantum-electrodynamical chemistry journal, February 2019

Correlated electron-nuclear dynamics: Exact factorization of the molecular wavefunction journal, December 2012

Time-Dependent Density Functional Theory for Many-Electron Systems Interacting with Cavity Photons journal, June 2013

Exact Factorization of the Time-Dependent Electron-Nuclear Wave Function
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Light-matter interactions via the exact factorization approach
journal, August 2018

On the relation between cavity-dressed states, Floquet states, RWA and semiclassical models
journal, October 1997

Description of Molecular Dynamics in Intense Laser Fields by the Time-Dependent Adiabatic State Approach: Application to Simultaneous Two-Bond Dissociation of CO ₂ and Its Control
journal, July 2003

Quantum-Classical Nonadiabatic Dynamics: Coupled- vs Independent-Trajectory Methods
journal, April 2016

Is the Molecular Berry Phase an Artifact of the Born-Oppenheimer Approximation?
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Coupled-Trajectory Mixed Quantum-Classical Algorithm: A Deconstruction
journal, July 2018

Strong Light–Matter Interaction in Quantum Emitter/Metal Hybrid Nanostructures
journal, October 2017

From a quantum-electrodynamical light–matter description to novel spectroscopies
journal, March 2018

Proton-coupled electron transfer reactions in solution: Molecular dynamics with quantum transitions for model systems
journal, May 1997

Novel Nanostructures and Materials for Strong Light–Matter Interactions
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Quantum-electrodynamical density-functional theory: Bridging quantum optics and electronic-structure theory
journal, July 2014

Fragmentation due to centrifugal forces in the photodissociation of ${H_{2}}^{+}$ in intense laser fields
journal, September 2011

Surface Hopping Dynamics beyond Nonadiabatic Couplings for Quantum Coherence
journal, February 2018

Suppressing photochemical reactions with quantized light fields
journal, December 2016

On the numerical solution of the exact factorization equations
journal, April 2019

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

A semiclassical approach to intense‐field above‐threshold dissociation in the long wavelength limit
journal, September 1996

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

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

Manipulating molecules with quantum light
journal, March 2017

Cavity-Controlled Chemistry in Molecular Ensembles
journal, June 2016

Polariton chemistry: controlling molecular dynamics with optical cavities
journal, January 2018

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journal, January 2019

Design and photoisomerization dynamics of a new family of synthetic 2-stroke light driven molecular rotary motors
journal, January 2019

Polaritonic Chemistry with Organic Molecules
journal, October 2017

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

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journal, January 2019

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journal, November 2017

Ab Initio Nonadiabatic Dynamics with Coupled Trajectories: A Rigorous Approach to Quantum (De)Coherence
journal, June 2017

Nonadiabatic effects on the charge transfer rate constant: A numerical study of a simple model system
journal, June 1995

Shedding light on correlated electron–photon states using the exact factorization
journal, August 2018

The exact forces on classical nuclei in non-adiabatic charge transfer
journal, February 2015

Special Issue on “Strong Coupling of Molecules to Cavities”
journal, November 2017

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

Different flavors of nonadiabatic molecular dynamics
journal, April 2019

Multiscale Molecular Dynamics Simulations of Polaritonic Chemistry
journal, August 2017

Excited-State Molecular Dynamics Triggered by Light Pulses— Ab Initio Multiple Spawning vs Trajectory Surface Hopping
journal, March 2019

Cavity quantum-electrodynamical polaritonically enhanced electron-phonon coupling and its influence on superconductivity
journal, November 2018

Excited state dynamics with nonadiabatic transitions for model photoinduced proton-coupled electron transfer reactions
journal, October 1997

Modification of excitation and charge transfer in cavity quantum-electrodynamical chemistry
journal, February 2019

Correlated electron-nuclear dynamics: Exact factorization of the molecular wavefunction
journal, December 2012

Time-Dependent Density Functional Theory for Many-Electron Systems Interacting with Cavity Photons
journal, June 2013