Ehrenfest+R dynamics. II. A semiclassical QED framework for Raman scattering

Chen, Hsing-Ta; Li, Tao E.; Sukharev, Maxim; Nitzan, Abraham; Subotnik, Joseph E.

doi:10.1063/1.5057366

Title: Ehrenfest+R dynamics. II. A semiclassical QED framework for Raman scattering

Abstract

In Paper I [Chen et al., J. Chem. Phys. 150, 044102 (2019)], we introduced Ehrenfest+R dynamics for a two-level system and showed how spontaneous emission can be heuristically included such that, after averaging over an ensemble of Ehrenfest+R trajectories, one can recover both coherent and incoherent electromagnetic fields. In the present paper, we now show that Ehrenfest+R dynamics can also correctly describe Raman scattering, whose features are completely absent from standard Ehrenfest dynamics. Ehrenfest+R dynamics appear to be quantitatively accurate both for resonant and off-resonant Raman signals, as compared with Kramers–Heisenberg–Dirac theory.

Authors:

^[1];

^[2];

^[1]; Subotnik, Joseph E. ^[1]

Univ. of Pennsylvania, Philadelphia, PA (United States)
Arizona State Univ., Mesa, AZ (United States); Arizona State Univ., Tempe, AZ (United States)

Publication Date:: Thu Jan 24 00:00:00 EST 2019

Research Org.:: Univ. of Pennsylvania, Philadelphia, PA (United States)

Sponsoring Org.:: USDOE Office of Science (SC)

OSTI Identifier:: 1613217

Grant/Contract Number:: SC0019397

Resource Type:: Journal Article: Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Volume: 150; Journal Issue: 4; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS; Chemistry; Physics; Light scattering; Raman spectroscopy; Raman scattering; Scattering theory; Ehrenfest dynamics; Polarizability; Mixed quantum/classical theory; Quantum electrodynamics

Citation Formats


                    Chen, Hsing-Ta, Li, Tao E., Sukharev, Maxim, Nitzan, Abraham, and Subotnik, Joseph E. Ehrenfest+R dynamics. II. A semiclassical QED framework for Raman scattering.  United States: N. p., 2019. 
        Web.  doi:10.1063/1.5057366.

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                    Chen, Hsing-Ta, Li, Tao E., Sukharev, Maxim, Nitzan, Abraham, & Subotnik, Joseph E. Ehrenfest+R dynamics. II. A semiclassical QED framework for Raman scattering.  United States.  https://doi.org/10.1063/1.5057366

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                    Chen, Hsing-Ta, Li, Tao E., Sukharev, Maxim, Nitzan, Abraham, and Subotnik, Joseph E. 2019.  
        "Ehrenfest+R dynamics. II. A semiclassical QED framework for Raman scattering".  United States.  https://doi.org/10.1063/1.5057366.  https://www.osti.gov/servlets/purl/1613217.

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@article{osti_1613217,

  title        = {Ehrenfest+R dynamics. II. A semiclassical QED framework for Raman scattering},

  author       = {Chen, Hsing-Ta and Li, Tao E. and Sukharev, Maxim and Nitzan, Abraham and Subotnik, Joseph E.},

  abstractNote = {In Paper I [Chen et al., J. Chem. Phys. 150, 044102 (2019)], we introduced Ehrenfest+R dynamics for a two-level system and showed how spontaneous emission can be heuristically included such that, after averaging over an ensemble of Ehrenfest+R trajectories, one can recover both coherent and incoherent electromagnetic fields. In the present paper, we now show that Ehrenfest+R dynamics can also correctly describe Raman scattering, whose features are completely absent from standard Ehrenfest dynamics. Ehrenfest+R dynamics appear to be quantitatively accurate both for resonant and off-resonant Raman signals, as compared with Kramers–Heisenberg–Dirac theory.},

  doi          = {10.1063/1.5057366},

  url          = {https://www.osti.gov/biblio/1613217},
  journal      = {Journal of Chemical Physics},

  issn         = {0021-9606},

  number       = 4,

  volume       = 150,

  place        = {United States},

  year         = {Thu Jan 24 00:00:00 EST 2019},

  month        = {Thu Jan 24 00:00:00 EST 2019}

}

Copy to clipboard

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Ehrenfest+R dynamics. I. A mixed quantum–classical electrodynamics simulation of spontaneous emission
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Chen, Hsing-Ta; Li, Tao E.; Sukharev, Maxim
The Journal of Chemical Physics, Vol. 150, Issue 4
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Cotton, Stephen J.; Miller, William H.
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Works referencing / citing this record:

Understanding detailed balance for an electron-radiation system through mixed quantum-classical electrodynamics
journal, July 2019

Chen, Hsing-Ta; Li, Tao E.; Nitzan, Abraham
Physical Review A, Vol. 100, Issue 1
https://doi.org/10.1103/physreva.100.010101

Ehrenfest+R dynamics. I. A mixed quantum–classical electrodynamics simulation of spontaneous emission
journal, January 2019

Chen, Hsing-Ta; Li, Tao E.; Sukharev, Maxim
The Journal of Chemical Physics, Vol. 150, Issue 4
https://doi.org/10.1063/1.5057365

Cumulant expansion for the treatment of light–matter interactions in arbitrary material structures
journal, January 2020

Sánchez-Barquilla, M.; Silva, R. E. F.; Feist, J.
The Journal of Chemical Physics, Vol. 152, Issue 3
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Benchmarking semiclassical and perturbative methods for real-time simulations of cavity-bound emission and interference
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Hoffmann, Norah M.; Schäfer, Christian; Säkkinen, Niko
The Journal of Chemical Physics, Vol. 151, Issue 24
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Capturing vacuum fluctuations and photon correlations in cavity quantum electrodynamics with multitrajectory Ehrenfest dynamics
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Hoffmann, Norah M.; Schäfer, Christian; Rubio, Angel
Physical Review A, Vol. 99, Issue 6
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Ehrenfest+R Dynamics I: A Mixed Quantum-Classical Electrodynamics Simulation of Spontaneous Emission
text, January 2018

Chen, Hsing-Ta; Li, Tao E.; Sukharev, Maxim
arXiv
https://doi.org/10.48550/arxiv.1806.04662

Understanding Detailed Balance for an Electron-Radiation System Through Mixed Quantum-Classical Electrodynamics
text, January 2019

Chen, Hsing-Ta; Li, Tao E.; Nitzan, Abraham
arXiv
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Benchmarking Semiclassical and Perturbative Methods for Real-time Simulations of Cavity-Bound Emission and Interference
text, January 2019

Hoffmann, Norah M.; Schäfer, Christian; Säkkinen, Niko
arXiv
https://doi.org/10.48550/arxiv.1909.07177

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Title: Ehrenfest+R dynamics. II. A semiclassical QED framework for Raman scattering

Abstract

Citation Formats

Finite lifetime effects on the polarizability within time-dependent density-functional theory journal, June 2005

Resonance Raman spectra of uracil based on Kramers–Kronig relations using time-dependent density functional calculations and multireference perturbation theory journal, June 2004

Symmetrical windowing for quantum states in quasi-classical trajectory simulations: Application to electronically non-adiabatic processes journal, December 2013

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

Toward preresonant impulsive Raman preparation of large amplitude vibrational motion journal, January 1996

Metallic Nanoparticle Arrays: A Common Substrate for Both Surface-Enhanced Raman Scattering and Surface-Enhanced Infrared Absorption journal, March 2008

The Quantum Theory of the Emission and Absorption of Radiation journal, March 1927

Surface Plasmon-Driven Water Reduction: Gold Nanoparticle Size Matters journal, July 2014

The enhancement of Raman scattering, resonance Raman scattering, and fluorescence from molecules adsorbed on a rough silver surface journal, May 1983

Polyatomic Raman scattering for general harmonic potentials journal, July 1982

Consistent schemes for non-adiabatic dynamics derived from partial linearized density matrix propagation journal, December 2012

Theoretical Studies of Plasmonics using Electronic Structure Methods journal, June 2011

Single-Molecule Surface-Enhanced Raman Scattering: Can STEM/EELS Image Electromagnetic Hot Spots? journal, August 2012

Surface-Enhanced Raman Nanoparticle Beacons Based on Bioconjugated Gold Nanocrystals and Long Range Plasmonic Coupling journal, November 2008

Mixed quantum-classical electrodynamics: Understanding spontaneous decay and zero-point energy journal, March 2018

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Quantum-classical Liouville dynamics in the mapping basis journal, August 2008

Surface- and Tip-Enhanced Raman Spectroscopy in Catalysis journal, April 2016

Simplified Sum-Over-States Approach for Predicting Resonance Raman Spectra. Application to Nucleic Acid Bases journal, May 2011

Optics of exciton-plasmon nanomaterials journal, October 2017

Ehrenfest+R dynamics. I. A mixed quantum–classical electrodynamics simulation of spontaneous emission journal, January 2019

Semiclassical and quantum-electrodynamical approaches in nonrelativistic radiation theory journal, May 1976

Electromagnetic theory of enhanced Raman scattering by molecules adsorbed on rough surfaces journal, October 1980

Using Raman spectroscopy to characterize biological materials journal, March 2016

Surface-Enhanced Raman Spectroscopy journal, July 2008

Can chirp enhance cumulative pre‐resonant impulsive stimulated Raman excitation? journal, September 1996

Symmetrical Windowing for Quantum States in Quasi-Classical Trajectory Simulations journal, March 2013

The semiclassical way to molecular spectroscopy journal, December 1981

Simple aspects of Raman scattering journal, May 1982

Theory and method for calculating resonance Raman scattering from resonance polarizability derivatives journal, November 2005

A classical/semiclassical theory for the interaction of infrared radiation with molecular systems journal, September 1978

Localized Surface Plasmon Resonance Spectroscopy and Sensing journal, May 2007

Many-body theory of surface-enhanced Raman scattering journal, October 2008

On the Theory of Raman Intensities journal, May 1961

The Raman Effect journal, June 1929

Quantum-Classical Liouville Dynamics in the Mapping Basis text, January 2009

Ehrenfest+R Dynamics I: A Mixed Quantum-Classical Electrodynamics Simulation of Spontaneous Emission text, January 2018

Understanding detailed balance for an electron-radiation system through mixed quantum-classical electrodynamics journal, July 2019

Ehrenfest+R dynamics. I. A mixed quantum–classical electrodynamics simulation of spontaneous emission journal, January 2019

Cumulant expansion for the treatment of light–matter interactions in arbitrary material structures journal, January 2020

Benchmarking semiclassical and perturbative methods for real-time simulations of cavity-bound emission and interference journal, December 2019

Capturing vacuum fluctuations and photon correlations in cavity quantum electrodynamics with multitrajectory Ehrenfest dynamics journal, June 2019

Ehrenfest+R Dynamics I: A Mixed Quantum-Classical Electrodynamics Simulation of Spontaneous Emission text, January 2018

Understanding Detailed Balance for an Electron-Radiation System Through Mixed Quantum-Classical Electrodynamics text, January 2019

Benchmarking Semiclassical and Perturbative Methods for Real-time Simulations of Cavity-Bound Emission and Interference text, January 2019

Finite lifetime effects on the polarizability within time-dependent density-functional theory
journal, June 2005

Resonance Raman spectra of uracil based on Kramers–Kronig relations using time-dependent density functional calculations and multireference perturbation theory
journal, June 2004

Symmetrical windowing for quantum states in quasi-classical trajectory simulations: Application to electronically non-adiabatic processes
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Strong Light–Matter Interaction in Quantum Emitter/Metal Hybrid Nanostructures
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Toward preresonant impulsive Raman preparation of large amplitude vibrational motion
journal, January 1996

Metallic Nanoparticle Arrays: A Common Substrate for Both Surface-Enhanced Raman Scattering and Surface-Enhanced Infrared Absorption
journal, March 2008

The Quantum Theory of the Emission and Absorption of Radiation
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Surface Plasmon-Driven Water Reduction: Gold Nanoparticle Size Matters
journal, July 2014

The enhancement of Raman scattering, resonance Raman scattering, and fluorescence from molecules adsorbed on a rough silver surface
journal, May 1983

Polyatomic Raman scattering for general harmonic potentials
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Consistent schemes for non-adiabatic dynamics derived from partial linearized density matrix propagation
journal, December 2012

Theoretical Studies of Plasmonics using Electronic Structure Methods
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Single-Molecule Surface-Enhanced Raman Scattering: Can STEM/EELS Image Electromagnetic Hot Spots?
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Surface-Enhanced Raman Nanoparticle Beacons Based on Bioconjugated Gold Nanocrystals and Long Range Plasmonic Coupling
journal, November 2008

Mixed quantum-classical electrodynamics: Understanding spontaneous decay and zero-point energy
journal, March 2018

Time-dependent theory of Raman scattering
journal, January 1979

Quantum-classical Liouville dynamics in the mapping basis
journal, August 2008

Surface- and Tip-Enhanced Raman Spectroscopy in Catalysis
journal, April 2016

Simplified Sum-Over-States Approach for Predicting Resonance Raman Spectra. Application to Nucleic Acid Bases
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Optics of exciton-plasmon nanomaterials
journal, October 2017

Ehrenfest+R dynamics. I. A mixed quantum–classical electrodynamics simulation of spontaneous emission
journal, January 2019

Semiclassical and quantum-electrodynamical approaches in nonrelativistic radiation theory
journal, May 1976

Electromagnetic theory of enhanced Raman scattering by molecules adsorbed on rough surfaces
journal, October 1980

Using Raman spectroscopy to characterize biological materials
journal, March 2016

Surface-Enhanced Raman Spectroscopy
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Can chirp enhance cumulative pre‐resonant impulsive stimulated Raman excitation?
journal, September 1996

Symmetrical Windowing for Quantum States in Quasi-Classical Trajectory Simulations
journal, March 2013

The semiclassical way to molecular spectroscopy
journal, December 1981

Simple aspects of Raman scattering
journal, May 1982

Theory and method for calculating resonance Raman scattering from resonance polarizability derivatives
journal, November 2005

A classical/semiclassical theory for the interaction of infrared radiation with molecular systems
journal, September 1978

Localized Surface Plasmon Resonance Spectroscopy and Sensing
journal, May 2007

Many-body theory of surface-enhanced Raman scattering
journal, October 2008

On the Theory of Raman Intensities
journal, May 1961

The Raman Effect
journal, June 1929

Quantum-Classical Liouville Dynamics in the Mapping Basis
text, January 2009

Ehrenfest+R Dynamics I: A Mixed Quantum-Classical Electrodynamics Simulation of Spontaneous Emission
text, January 2018

Understanding detailed balance for an electron-radiation system through mixed quantum-classical electrodynamics
journal, July 2019

Ehrenfest+R dynamics. I. A mixed quantum–classical electrodynamics simulation of spontaneous emission
journal, January 2019

Cumulant expansion for the treatment of light–matter interactions in arbitrary material structures
journal, January 2020

Benchmarking semiclassical and perturbative methods for real-time simulations of cavity-bound emission and interference
journal, December 2019

Capturing vacuum fluctuations and photon correlations in cavity quantum electrodynamics with multitrajectory Ehrenfest dynamics
journal, June 2019

Ehrenfest+R Dynamics I: A Mixed Quantum-Classical Electrodynamics Simulation of Spontaneous Emission
text, January 2018

Understanding Detailed Balance for an Electron-Radiation System Through Mixed Quantum-Classical Electrodynamics
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Benchmarking Semiclassical and Perturbative Methods for Real-time Simulations of Cavity-Bound Emission and Interference
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