Skip to main content
U.S. Department of Energy
Office of Scientific and Technical Information

Quantum Simulations of Vibrational Strong Coupling via Path Integrals

Journal Article · · Journal of Physical Chemistry Letters
 [1];  [2];  [3];  [4]
  1. Department of Chemistry, Yale University, New Haven, Connecticut 06520, United States; OSTI
  2. Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, United States; School of Chemistry, Tel Aviv University, Tel Aviv 69978, Israel
  3. Department of Chemistry, Yale University, New Haven, Connecticut 06520, United States
  4. Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, United States
Not provided.
Research Organization:
Univ. of Pennsylvania, Philadelphia, PA (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
SC0019397
OSTI ID:
1978109
Journal Information:
Journal of Physical Chemistry Letters, Journal Name: Journal of Physical Chemistry Letters Journal Issue: 17 Vol. 13; ISSN 1948-7185
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

References (55)

Modifying Woodward–Hoffmann Stereoselectivity Under Vibrational Strong Coupling journal February 2021
Atoms and molecules in cavities, from weak to strong coupling in quantum-electrodynamics (QED) chemistry journal March 2017
Quantum-Classical Correspondence in Response Theory journal October 2005
How to remove the spurious resonances from ring polymer molecular dynamics journal June 2014
Negligible rate enhancement from reported cooperative vibrational strong coupling catalysis journal December 2021
Ground-State Chemical Reactivity under Vibrational Coupling to the Vacuum Electromagnetic Field journal August 2016
Molecular vibrational polariton: Its dynamics and potentials in novel chemistry and quantum technology journal August 2021
Ultrastrong coupling regimes of light-matter interaction journal June 2019
Collective Vibrational Strong Coupling Effects on Molecular Vibrational Relaxation and Energy Transfer: Numerical Insights via Cavity Molecular Dynamics Simulations** journal June 2021
Cavity-Correlated Electron-Nuclear Dynamics from First Principles journal September 2018
Cavity molecular dynamics simulations of vibrational polariton-enhanced molecular nonlinear absorption journal March 2021
Manipulating matter by strong coupling to vacuum fields journal July 2021
Liquid-Phase Vibrational Strong Coupling journal March 2015
Zero point energy leakage in condensed phase dynamics: An assessment of quantum simulation methods for liquid water journal December 2009
On the Role of Symmetry in Vibrational Strong Coupling: The Case of Charge‐Transfer Complexation journal April 2020
Tilting a ground-state reactivity landscape by vibrational strong coupling journal February 2019
Polariton relaxation under vibrational strong coupling: Comparing cavity molecular dynamics simulations against Fermi’s golden rule rate journal April 2022
Coherent Coupling between a Molecular Vibration and Fabry–Perot Optical Cavity to Give Hybridized States in the Strong Coupling Limit journal December 2014
Selective crystallization via vibrational strong coupling journal January 2021
Vacuum-field Rabi splitting in the presence of inhomogeneous broadening: Resolution of a homogeneous linewidth in an inhomogeneously broadened system journal April 1996
Supramolecular Assembly of Conjugated Polymers under Vibrational Strong Coupling journal July 2021
Which quantum statistics–classical dynamics method is best for water? journal January 2020
On the origin of ground-state vacuum-field catalysis: Equilibrium consideration journal June 2020
Ultrastrong coupling between light and matter journal January 2019
Comparison of path integral molecular dynamics methods for the infrared absorption spectrum of liquid water journal August 2008
Improving Enzyme Catalytic Efficiency by Co-operative Vibrational Strong Coupling of Water journal December 2020
Fast Parallel Algorithms for Short-Range Molecular Dynamics journal March 1995
Competing quantum effects in the dynamics of a flexible water model journal July 2009
Efficient stochastic thermostatting of path integral molecular dynamics journal September 2010
Nonequilibrium effects of cavity leakage and vibrational dissipation in thermally activated polariton chemistry journal February 2021
The shape of the electric dipole function determines the sub-picosecond dynamics of anharmonic vibrational polaritons journal June 2020
Resonant catalysis of thermally activated chemical reactions with vibrational polaritons journal October 2019
Cavity molecular dynamics simulations of liquid water under vibrational ultrastrong coupling journal July 2020
i-PI 2.0: A universal force engine for advanced molecular simulations journal March 2019
Quantum statistics and classical mechanics: Real time correlation functions from ring polymer molecular dynamics journal August 2004
Molecular Polaritonics: Chemical Dynamics Under Strong Light–Matter Coupling journal April 2022
Ring polymer quantization of the photon field in polariton chemistry journal January 2021
Quantum Effects in Chemical Reactions under Polaritonic Vibrational Strong Coupling journal September 2021
Vibrational Coupling of Water from Weak to Ultrastrong Coupling Regime via Cavity Mode Tuning journal November 2021
Modification of Enzyme Activity by Vibrational Strong Coupling of Water journal October 2019
Cavity Catalysis by Cooperative Vibrational Strong Coupling of Reactant and Solvent Molecules journal July 2019
Polaritonic normal modes in transition state theory journal April 2020
Transferable ab Initio Dipole Moment for Water: Three Applications to Bulk Water journal October 2015
Nuclear quantum effects enter the mainstream journal February 2018
Study of an F center in molten KCl journal January 1984
Infrared Intensities of Liquids XX: The Intensity of the OH Stretching Band of Liquid Water Revisited, and the Best Current Values of the Optical Constants of H 2 O(l) at 25°C between 15,000 and 1 cm −1 journal August 1996
Reproducibility of cavity-enhanced chemical reaction rates in the vibrational strong coupling regime journal May 2021
Cavity Casimir-Polder Forces and Their Effects in Ground-State Chemical Reactivity journal June 2019
Polaritonic Chemistry: Collective Strong Coupling Implies Strong Local Modification of Chemical Properties journal December 2020
Molecular polaritons for controlling chemistry with quantum optics journal March 2020
An accurate and simple quantum model for liquid water journal November 2006
Polariton chemistry: controlling molecular dynamics with optical cavities journal January 2018
Cavity frequency-dependent theory for vibrational polariton chemistry journal February 2021
Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space journal April 2013
Vacuum-Field Catalysis: Accelerated Reactions by Vibrational Ultra Strong Coupling preprint September 2019

Similar Records

Quantum Simulations of Vibrational Strong Coupling via Path Integrals
Journal Article · 2022 · Journal of Physical Chemistry Letters · OSTI ID:2510468

Polariton relaxation under vibrational strong coupling: Comparing cavity molecular dynamics simulations against Fermi’s golden rule rate
Journal Article · 2022 · Journal of Chemical Physics · OSTI ID:1979026