Probing photoisomerization processes by means of multi-dimensional electronic spectroscopy: The multi-state quantum hierarchical Fokker-Planck equation approach.

Photoisomerization in a system with multiple electronic states and anharmonic potential surfaces in a dissipative environment is investigated using a rigorous numerical method employing quantum hierarchical Fokker-Planck equations (QHFPEs) for multi-state systems. We have developed a computer code incorporating QHFPE for general-purpose computing on graphics processing units that can treat multi-state systems in phase space with any strength of diabatic coupling of electronic states under non-perturbative and non-Markovian system-bath interactions. This approach facilitates the calculation of both linear and nonlinear spectra. We computed Wigner distributions for excited, ground, and coherent states. We then investigated excited state dynamics involving transitions among these states by analyzing linear absorption and transient absorption processes and multi-dimensional electronic spectra with various values of heat bath parameters. Our results provide predictions for spectroscopic measurements of photoisomerization dynamics. The motion of excitation and ground state wavepackets and their coherence involved in the photoisomerization were observed as the profiles of positive and negative peaks of two-dimensional spectra.

• Publication year

  2017

• Venue

  Journal of Chemical Physics

• Publication date

  2017-06-29

• Fields of study

  Medicine, Physics, Chemistry

• Identifiers
  DOI 10.1063/1.4989537arXiv 1706.09590PMID 28688401
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

• Struct

  2019cited by this paper
• Monitoring nonadiabatic avoided crossing dynamics in molecules by ultrafast X-ray diffraction

  2017cited by this paper
• Simulating two-dimensional infrared-Raman and Raman spectroscopies for intermolecular and intramolecular modes of liquid water.

  2016cited by this paper
• Dissipative dynamics at conical intersections: simulations with the hierarchy equations of motion method.

  2016cited by this paper
• Mixed Quantum-Classical Study of Nonadiabatic Curve Crossing in Condensed Phases.

  2016cited by this paper
• Analysis of 2D THz-Raman spectroscopy using a non-Markovian Brownian oscillator model with nonlinear system-bath interactions.

  2015cited by this paper
• Quantum dynamics in open quantum-classical systems

  2015cited by this paper
• Real-time and imaginary-time quantum hierarchal Fokker-Planck equations.

  2015cited by this paper
• Linear and third- and fifth-order nonlinear spectroscopies of a charge transfer system coupled to an underdamped vibration.

  2015cited by this paper
• Spins Dynamics in a Dissipative Environment: Hierarchal Equations of Motion Approach Using a Graphics Processing Unit (GPU).

  2015cited by this paper
• Vibronic coherence in oxygenic photosynthesis.

  2014cited by this paper
• Chemically optimizing operational efficiency of molecular rotary motors.

  2014cited by this paper
• Why Quantum Coherence Is Not Important in the Fenna-Matthews-Olsen Complex.

  2014cited by this paper
• Reduced hierarchical equations of motion in real and imaginary time: Correlated initial states and thermodynamic quantities.

  2014cited by this paper
• Calculating time-resolved differential absorbance spectra for ultrafast pump-probe experiments with surface hopping trajectories.

  2014cited by this paper
• Reduced quantum dynamics with arbitrary bath spectral densities: hierarchical equations of motion based on several different bath decomposition schemes.

  2014cited by this paper
• Disentangling electronic and vibronic coherences in two-dimensional echo spectra.

  2013cited by this paper
• Simulation of femtosecond "double-slit" experiments for a chromophore in a dissipative environment.

  2013cited by this paper
• Optimizing hierarchical equations of motion for quantum dissipation and quantifying quantum bath effects on quantum transfer mechanisms.

  2012cited by this paper
• Ultrafast Structural Evolution of Photoactive Yellow Protein Chromophore Revealed by Ultraviolet Resonance Femtosecond Stimulated Raman Spectroscopy

  2012cited by this paper
• Ultrafast dynamics in the power stroke of a molecular rotary motor.

  2012cited by this paper
• Nonadiabatic dynamics in open quantum-classical systems: forward-backward trajectory solution.

  2012cited by this paper
• Reduced hierarchy equations of motion approach with Drude plus brownian spectral distribution: probing electron transfer processes by means of two-dimensional correlation spectroscopy.

  2012cited by this paper
• Computing the Action of the Matrix Exponential, with an Application to Exponential Integrators

  2011cited by this paper
• Does ℏ play a role in multidimensional spectroscopy? Reduced hierarchy equations of motion approach to molecular vibrations.

  2011cited by this paper
• Modelling of oscillations in two-dimensional echo-spectra of the Fenna–Matthews–Olson complex

  2011cited by this paper
• A chiroptical photoswitchable DNA complex.

  2011cited by this paper
• Simulation of the two-dimensional electronic spectra of the Fenna-Matthews-Olson complex using the hierarchical equations of motion method.

  2011cited by this paper
• Multistate electron transfer dynamics in the condensed phase: exact calculations from the reduced hierarchy equations of motion approach.

  2010cited by this paper
• Decoherence and quantum-classical dynamics in a dissipative bath.

  2010cited by this paper
• Two-dimensional electronic spectra from the hierarchical equations of motion method: Application to model dimers.

  2010cited by this paper
• The influence of vibrational excitation on the photoisomerization of trans-stilbene in solution.

  2010cited by this paper
• Unified treatment of quantum coherent and incoherent hopping dynamics in electronic energy transfer: reduced hierarchy equation approach.

  2009cited by this paper
• Quantum Dissipative Dynamics of Electron Transfer Reaction System: Nonperturbative Hierarchy Equations Approach

  2009cited by this paper
• Electron transfer dynamics: Zusman equation versus exact theory.

  2009cited by this paper
• Quantum-classical Liouville dynamics of proton and deuteron transfer rates in a solvated hydrogen-bonded complex.

  2008cited by this paper
• Effects of intense femtosecond pumping on ultrafast electronic-vibrational dynamics in molecular systems with relaxation.

  2008cited by this paper
• Spectroscopic Tracking of Structural Evolution in Ultrafast Stilbene Photoisomerization

  2008cited by this paper
• A discrete formulation of the Wigner transport equation

  2007cited by this paper
• Isomerization through conical intersections.

  2007cited by this paper
• Stochastic Liouville, Langevin, Fokker–Planck, and Master Equation Approaches to Quantum Dissipative Systems

  2006cited by this paper
• Footprints of climate in groundwater and precipitation

  2006cited by this paper
• Modeling vibrational dephasing and energy relaxation of intramolecular anharmonic modes for multidimensional infrared spectroscopies.

  2006cited by this paper
• Integral encounter theory of strong electron transfer.

  2005cited by this paper
• Quantum Dynamics of System Strongly Coupled to Low-Temperature Colored Noise Bath: Reduced Hierarchy Equations Approach

  2005cited by this paper
• A 40-fs time-resolved absorption study on cis-stilbene in solution: observation of wavepacket motion on the reactive excited state

  2004cited by this paper
• Quantum-classical dynamics of scattering processes in adiabatic and diabatic representations.

  2004cited by this paper
• Photoactive Yellow Protein, A New Type of Photoreceptor Protein: Will This "Yellow Lab" Bring Us Where We Want to Go? |

  2003cited by this paper
• Mixed quantum-classical Liouville molecular dynamics without momentum jump

  2003cited by this paper
• Real-time spectroscopy of excited states in azobenzene

  2003cited by this paper
• Mechanism and dynamics of azobenzene photoisomerization.

  2003cited by this paper
• Effects of Vibrational Frequency Correlations on Two-Dimensional Infrared Spectra†

  2002cited by this paper
• Following evolution of bacteriorhodopsin in its reactive excited state via stimulated emission pumping.

  2002cited by this paper
• Real-time spectroscopy of transition states in bacteriorhodopsin during retinal isomerization

  2001cited by this paper
• Photoisomerization in Rhodopsin

  2001cited by this paper
• Femtosecond Time-Resolved Fluorescence Study of Photoisomerization of trans-Azobenzene

  2001cited by this paper
• Semiclassical description of nonadiabatic quantum dynamics: Application to the S1–S2 conical intersection in pyrazine

  2000cited by this paper
• Charge and Energy Transfer Dynamics in Molecular Systems: A Theoretical Introduction

  2000cited by this paper
• Semiclassical multistate Liouville dynamics in the adiabatic representation

  2000cited by this paper
• Generalized quantum Fokker–Planck theory and its application to laser driven intramolecular hydrogen transfer reactions in condensed phases

  2000cited by this paper
• Electron Transfer and Solvent Dynamics in Two‐ and Three‐State Systems

  1999cited by this paper
• Two-Dimensional Electronic Correlation and Relaxation Spectra: Theory and Model Calculations

  1999cited by this paper
• Mixed quantum-classical dynamics

  1999cited by this paper
• COHERENCE MOTION OF PHOTOINDUCED NONADIABATIC CHARGE TRANSFER REACTION IN SOLUTION : A NUMERICAL STUDY OF PUMP-PROBE SPECTROSCOPY

  1998cited by this paper
• Pump-probe spectra and nuclear dynamics for a dissipative molecular system in a strong laser field: predissociation dynamics

  1998cited by this paper
• Gaussian–Markovian quantum Fokker–Planck approach to nonlinear spectroscopy of a displaced Morse potentials system: Dissociation, predissociation, and optical Stark effects

  1997cited by this paper
• Optical Stark Spectroscopy of a Brownian Oscillator in Intense Fields

  1994cited by this paper
• Multistate quantum Fokker–Planck approach to nonadiabatic wave packet dynamics in pump–probe spectroscopy

  1994cited by this paper
• Femtochemistry: Ultrafast Dynamics of the Chemical Bond

  1994cited by this paper
• Real-time path-integral approach to quantum coherence and dephasing in nonadiabatic transitions and nonlinear optical response.

  1993cited by this paper
• The interplay of tunneling, resonance, and dissipation in quantum barrier crossing: A numerical study

  1992cited by this paper
• Quantum and classical Fokker-Planck equations for a Gaussian-Markovian noise bath.

  1991cited by this paper
• Photoisomerization Dynamics of Stilbenes

  1991cited by this paper
• Molecular dynamics with electronic transitions

  1990cited by this paper
• Nonperturbative expansion method for a quantum system coupled to a harmonic-oscillator bath.

  1990cited by this paper
• Time Evolution of a Quantum System in Contact with a Nearly Gaussian-Markoffian Noise Bath

  1989cited by this paper
• Effect of friction on electron transfer in biomolecules

  1985cited by this paper
• The theory of transitions between electronic states. Application to radiationless transitions in polar solvents

  1983cited by this paper

• Quantum hierarchical Fokker-Planck equations with U(1) gauge fields [U(1)-QHFPE]: A computational framework for Aharonov-Bohm effects.

  2025cites this paper
• Twin-Space Representation of Classical Mapping Model in the Constraint Phase Space Representation: Numerically Exact Approach to Open Quantum Systems.

  2025cites this paper
• MO-HEOM: Extending Hierarchical Equations of Motion to Molecular Orbital Space

  2025cites this paper
• Semiclassical Multistate Quantum Dynamics Using Thermalized Gaussian Wavepacket.

  2025cites this paper
• A Davydov Ansatz approach to accurate system-bath dynamics in the presence of multiple baths with distinct temperatures.

  2025cites this paper
• Thermodynamic quantum Fokker-Planck equations and their application to thermostatic Stirling engine.

  2024cites this paper
• Artificial-Intelligence-Based Surrogate Solution of Dissipative Quantum Dynamics: Physics-Informed Reconstruction of the Universal Propagator.

  2024cites this paper
• Unveiling hidden scaling relations in dissipative relaxation dynamics of strongly correlated quantum impurity systems.

  2024cites this paper
• HEOM‐QUICK2: A general‐purpose simulator for fermionic many‐body open quantum systems—An update

  2024cites this paper
• Non-Markovian quantum exceptional points

  2024cites this paper
• Non-Markovian skin effect

  2024cites this paper
• Evidence of Excited-State Vibrational Mode Governing the Photorelaxation of a Charge-Transfer Complex.

  2024cites this paper
• The hierarchy of Davydov's Ansätze: From guesswork to numerically "exact" many-body wave functions.

  2023cites this paper
• Efficient formulation of multitime generalized quantum master equations: Taming the cost of simulating 2D spectra.

  2023cites this paper
• Open quantum systems with nonlinear environmental backactions: Extended dissipaton theory vs core-system hierarchy construction.

  2022cites this paper
• Collective bath coordinate mapping of "hierarchy" in hierarchical equations of motion.

  2021cites this paper
• Modeling and simulating excited-state dynamics of a system in condensed phases: Machine Learning approach

  2021cites this paper
• Finite-Temperature, Anharmonicity, and Duschinsky Effects on the Two-Dimensional Electronic Spectra from Ab Initio Thermo-Field Gaussian Wavepacket Dynamics

  2021cites this paper
• Probing photoinduced proton coupled electron transfer process by means of two-dimensional resonant electronic-vibrational spectroscopy.

  2021cites this paper
• Simulation of Time- and Frequency-Resolved Four-Wave-Mixing Signals at Finite Temperatures: A Thermo-Field Dynamics Approach.

  2021cites this paper
• Open quantum dynamics theory on the basis of periodical system-bath model for discrete Wigner function

  2021cites this paper
• Open Quantum System Response from the Hierarchy of Pure States.

  2021cites this paper
• The hierarchy of Davydov's Ansätze and its applications

  2021cites this paper
• Modeling and Simulating the Excited-State Dynamics of a System with Condensed Phases: A Machine Learning Approach.

  2021cites this paper
• Numerically "exact" approach to open quantum dynamics: The hierarchical equations of motion (HEOM).

  2020cites this paper
• Applications of neural networks to dynamics simulation of Landau-Zener transitions

  2020cites this paper
• Generalization of the hierarchical equations of motion theory for efficient calculations with arbitrary correlation functions.

  2020cites this paper
• Low-Temperature Quantum Fokker-Planck and Smoluchowski Equations and Their Extension to Multistate Systems.

  2019cites this paper
• Statistical distributions of the tuning and coupling collective modes at a conical intersection using the hierarchical equations of motion.

  2019cites this paper
• Quantum dissipative systems beyond the standard harmonic model: Features of linear absorption and dynamics.

  2019cites this paper
• Modeling and analyzing a photo-driven molecular motor system: Ratchet dynamics and non-linear optical spectra.

  2019cites this paper
• Studying rare nonadiabatic dynamics with transition path sampling quantum jump trajectories.

  2018cites this paper
• Phase-space wavepacket dynamics of internal conversion via conical intersection: Multi-state quantum Fokker-Planck equation approach

  2018cites this paper
• Signature of the geometric phase in the wave packet dynamics on hypersurfaces

  2018cites this paper
• Reduced Hierarchal Equations of Motion Approach to Multi-dimensional Spectroscopies

  2017cites this paper
• Anharmonic vibrational effects in linear and two-dimensional electronic spectra.

  2017cites this paper