The Symmetrical Quasi-Classical Model for Electronically Non-Adiabatic Processes Applied to Energy Transfer Dynamics in Site-Exciton Models of Light-Harvesting Complexes

Cotton, Stephen J.; Miller, William H.

doi:10.1021/acs.jctc.5b01178

Title: The Symmetrical Quasi-Classical Model for Electronically Non-Adiabatic Processes Applied to Energy Transfer Dynamics in Site-Exciton Models of Light-Harvesting Complexes

Abstract

In a recent series of papers, it has been illustrated that a symmetrical quasi-classical (SQC) windowing model applied to the Meyer–Miller (MM) classical vibronic Hamiltonian provides an excellent description of a variety of electronically non-adiabatic benchmark model systems for which exact quantum results are available for comparison. In this study, the SQC/MM approach is used to treat energy transfer dynamics in site-exciton models of light-harvesting complexes, and in particular, the well-known 7-state Fenna–Mathews–Olson (FMO) complex. Again, numerically “exact” results are available for comparison, here via the hierarchical equation of motion (HEOM) approach of Ishizaki and Fleming, and it is seen that the simple SQC/MM approach provides very reasonable agreement with the previous HEOM results. Finally, it is noted, however, that unlike most (if not all) simple approaches for treating these systems, because the SQC/MM approach presents a fully atomistic simulation based on classical trajectory simulation, it places no restrictions on the characteristics of the thermal baths coupled to each two-level site, e.g., bath spectral densities (SD) of any analytic functional form may be employed as well as discrete SD determined experimentally or from MD simulation (nor is there any restriction that the baths be harmonic), opening up the possibility ofmore »« less

Authors:

Cotton, Stephen J. ^[1]; Miller, William H. ^[1]

Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

Publication Date:: Wed Jan 13 00:00:00 EST 2016

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

OSTI Identifier:: 1379141

Grant/Contract Number:: AC02-05CH11231; CHE-1464647

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Chemical Theory and Computation

Additional Journal Information:: Journal Volume: 12; Journal Issue: 3; Journal ID: ISSN 1549-9618

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Cotton, Stephen J., and Miller, William H. The Symmetrical Quasi-Classical Model for Electronically Non-Adiabatic Processes Applied to Energy Transfer Dynamics in Site-Exciton Models of Light-Harvesting Complexes.  United States: N. p., 2016. 
Web.  doi:10.1021/acs.jctc.5b01178.

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                    Cotton, Stephen J., & Miller, William H. The Symmetrical Quasi-Classical Model for Electronically Non-Adiabatic Processes Applied to Energy Transfer Dynamics in Site-Exciton Models of Light-Harvesting Complexes.  United States.  https://doi.org/10.1021/acs.jctc.5b01178

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                    Cotton, Stephen J., and Miller, William H. Wed .  
"The Symmetrical Quasi-Classical Model for Electronically Non-Adiabatic Processes Applied to Energy Transfer Dynamics in Site-Exciton Models of Light-Harvesting Complexes".  United States.  https://doi.org/10.1021/acs.jctc.5b01178.  https://www.osti.gov/servlets/purl/1379141.

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@article{osti_1379141,

  title        = {The Symmetrical Quasi-Classical Model for Electronically Non-Adiabatic Processes Applied to Energy Transfer Dynamics in Site-Exciton Models of Light-Harvesting Complexes},

  author       = {Cotton, Stephen J. and Miller, William H.},

  abstractNote = {In a recent series of papers, it has been illustrated that a symmetrical quasi-classical (SQC) windowing model applied to the Meyer–Miller (MM) classical vibronic Hamiltonian provides an excellent description of a variety of electronically non-adiabatic benchmark model systems for which exact quantum results are available for comparison. In this study, the SQC/MM approach is used to treat energy transfer dynamics in site-exciton models of light-harvesting complexes, and in particular, the well-known 7-state Fenna–Mathews–Olson (FMO) complex. Again, numerically “exact” results are available for comparison, here via the hierarchical equation of motion (HEOM) approach of Ishizaki and Fleming, and it is seen that the simple SQC/MM approach provides very reasonable agreement with the previous HEOM results. Finally, it is noted, however, that unlike most (if not all) simple approaches for treating these systems, because the SQC/MM approach presents a fully atomistic simulation based on classical trajectory simulation, it places no restrictions on the characteristics of the thermal baths coupled to each two-level site, e.g., bath spectral densities (SD) of any analytic functional form may be employed as well as discrete SD determined experimentally or from MD simulation (nor is there any restriction that the baths be harmonic), opening up the possibility of simulating more realistic variations on the basic site-exciton framework for describing the non-adiabatic dynamics of photosynthetic pigment complexes.},

  doi          = {10.1021/acs.jctc.5b01178},

  journal      = {Journal of Chemical Theory and Computation},

  number       = 3,

  volume       = 12,

  place        = {United States},

  year         = {Wed Jan 13 00:00:00 EST 2016},

  month        = {Wed Jan 13 00:00:00 EST 2016}

}

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Unified treatment of quantum coherent and incoherent hopping dynamics in electronic energy transfer: Reduced hierarchy equation approach
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Works referencing / citing this record:

Communication: Wigner functions in action-angle variables, Bohr-Sommerfeld quantization, the Heisenberg correspondence principle, and a symmetrical quasi-classical approach to the full electronic density matrix
journal, August 2016

Miller, William H.; Cotton, Stephen J.
The Journal of Chemical Physics, Vol. 145, Issue 8
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Multi-level description of the vibronic dynamics of open quantum systems
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Provazza, Justin; Coker, David F.
The Journal of Chemical Physics, Vol. 151, Issue 15
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Initial sampling in symmetrical quasiclassical dynamics based on Li–Miller mapping Hamiltonian
journal, January 2019

Zheng, Jie; Xie, Yu; Jiang, Shengshi
Physical Chemistry Chemical Physics, Vol. 21, Issue 48
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A walk through the approximations of ab initio multiple spawning
journal, April 2018

Mignolet, Benoit; Curchod, Basile F. E.
The Journal of Chemical Physics, Vol. 148, Issue 13
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A symmetrical quasi-classical windowing model for the molecular dynamics treatment of non-adiabatic processes involving many electronic states
journal, March 2019

Cotton, Stephen J.; Miller, William H.
The Journal of Chemical Physics, Vol. 150, Issue 10
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A new symmetrical quasi-classical model for electronically non-adiabatic processes: Application to the case of weak non-adiabatic coupling
journal, October 2016

Cotton, Stephen J.; Miller, William H.
The Journal of Chemical Physics, Vol. 145, Issue 14
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Improved population operators for multi-state nonadiabatic dynamics with the mixed quantum-classical mapping approach
journal, January 2020

Saller, Maximilian A. C.; Kelly, Aaron; Richardson, Jeremy O.
Faraday Discussions, Vol. 221
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An assessment of mean-field mixed semiclassical approaches: Equilibrium populations and algorithm stability
journal, April 2016

Bellonzi, Nicole; Jain, Amber; Subotnik, Joseph E.
The Journal of Chemical Physics, Vol. 144, Issue 15
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A modified approach for simulating electronically nonadiabatic dynamics via the generalized quantum master equation
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Mulvihill, Ellen; Schubert, Alexander; Sun, Xiang
The Journal of Chemical Physics, Vol. 150, Issue 3
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Combining the mapping Hamiltonian linearized semiclassical approach with the generalized quantum master equation to simulate electronically nonadiabatic molecular dynamics
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Mulvihill, Ellen; Gao, Xing; Liu, Yudan
The Journal of Chemical Physics, Vol. 151, Issue 7
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Communication: Symmetrical quasi-classical analysis of linear optical spectroscopy
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Provazza, Justin; Coker, David F.
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The symmetrical quasi-classical approach to electronically nonadiabatic dynamics applied to ultrafast exciton migration processes in semiconducting polymers
journal, July 2018

Liang, Ruibin; Cotton, Stephen J.; Binder, Robert
The Journal of Chemical Physics, Vol. 149, Issue 4
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On the adiabatic representation of Meyer-Miller electronic-nuclear dynamics
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Cotton, Stephen J.; Liang, Ruibin; Miller, William H.
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A new perspective for nonadiabatic dynamics with phase space mapping models
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He, Xin; Liu, Jian
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Classical molecular dynamics simulation of electronically non-adiabatic processes
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Performance evaluation of the symmetrical quasi-classical dynamics method based on Meyer-Miller mapping Hamiltonian in the treatment of site-exciton models
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Combining Meyer–Miller Hamiltonian with electronic structure methods for on-the-fly nonadiabatic dynamics simulations: implementation and application
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Improved population operators for multi-state nonadiabatic dynamics with the mixed quantum-classical mapping approach
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Delocalized excitons in natural light harvesting complexes
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Performance Evaluation of the Symmetrical Quasi-Classical Dynamics Method based on Meyer-Miller Mapping Hamiltonian in the Treatment of Site-Exciton Models
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Title: The Symmetrical Quasi-Classical Model for Electronically Non-Adiabatic Processes Applied to Energy Transfer Dynamics in Site-Exciton Models of Light-Harvesting Complexes

Abstract

Citation Formats

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

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

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

On the Theory of Oxidation‐Reduction Reactions Involving Electron Transfer. I journal, May 1956

Symmetrical windowing for quantum states in quasi-classical trajectory simulations: Application to electron transfer journal, August 2014

Communication: Note on detailed balance in symmetrical quasi-classical models for electronically non-adiabatic dynamics journal, April 2015

A Symmetrical Quasi-Classical Spin-Mapping Model for the Electronic Degrees of Freedom in Non-Adiabatic Processes journal, August 2015

Unified treatment of quantum coherent and incoherent hopping dynamics in electronic energy transfer: Reduced hierarchy equation approach journal, June 2009

Theoretical examination of quantum coherence in a photosynthetic system at physiological temperature journal, October 2009

Semiclassical Description of Nonadiabatic Quantum Dynamics journal, January 1997

Classical S Matrix: Numerical Application to Inelastic Collisions journal, November 1970

Exchange Reactions with Activation Energy. I. Simple Barrier Potential for (H, H 2 ) journal, November 1965

Why Quantum Coherence Is Not Important in the Fenna–Matthews–Olsen Complex journal, June 2015

Electronically Nonadiabatic Dynamics in Singlet Fission: A Quasi-Classical Trajectory Simulation journal, July 2014

Communication: Wigner functions in action-angle variables, Bohr-Sommerfeld quantization, the Heisenberg correspondence principle, and a symmetrical quasi-classical approach to the full electronic density matrix journal, August 2016

Multi-level description of the vibronic dynamics of open quantum systems journal, October 2019

Initial sampling in symmetrical quasiclassical dynamics based on Li–Miller mapping Hamiltonian journal, January 2019

A walk through the approximations of ab initio multiple spawning journal, April 2018

A symmetrical quasi-classical windowing model for the molecular dynamics treatment of non-adiabatic processes involving many electronic states journal, March 2019

A new symmetrical quasi-classical model for electronically non-adiabatic processes: Application to the case of weak non-adiabatic coupling journal, October 2016

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An assessment of mean-field mixed semiclassical approaches: Equilibrium populations and algorithm stability journal, April 2016

A modified approach for simulating electronically nonadiabatic dynamics via the generalized quantum master equation journal, January 2019

Combining the mapping Hamiltonian linearized semiclassical approach with the generalized quantum master equation to simulate electronically nonadiabatic molecular dynamics journal, August 2019

Communication: Symmetrical quasi-classical analysis of linear optical spectroscopy journal, May 2018

The symmetrical quasi-classical approach to electronically nonadiabatic dynamics applied to ultrafast exciton migration processes in semiconducting polymers journal, July 2018

On the adiabatic representation of Meyer-Miller electronic-nuclear dynamics journal, August 2017

A new perspective for nonadiabatic dynamics with phase space mapping models journal, July 2019

Classical molecular dynamics simulation of electronically non-adiabatic processes journal, January 2016

Performance evaluation of the symmetrical quasi-classical dynamics method based on Meyer-Miller mapping Hamiltonian in the treatment of site-exciton models journal, November 2018

Combining Meyer–Miller Hamiltonian with electronic structure methods for on-the-fly nonadiabatic dynamics simulations: implementation and application journal, January 2019

Improved population operators for multi-state nonadiabatic dynamics with the mixed quantum-classical mapping approach text, January 2020

Delocalized excitons in natural light harvesting complexes text, January 2018

Performance Evaluation of the Symmetrical Quasi-Classical Dynamics Method based on Meyer-Miller Mapping Hamiltonian in the Treatment of Site-Exciton Models text, January 2018

Initial Sampling in Symmetrical Quasiclassical Dynamics Based on Li-Miller Mapping Hamiltonian text, January 2018

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

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

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

On the Theory of Oxidation‐Reduction Reactions Involving Electron Transfer. I
journal, May 1956

Symmetrical windowing for quantum states in quasi-classical trajectory simulations: Application to electron transfer
journal, August 2014

Communication: Note on detailed balance in symmetrical quasi-classical models for electronically non-adiabatic dynamics
journal, April 2015

A Symmetrical Quasi-Classical Spin-Mapping Model for the Electronic Degrees of Freedom in Non-Adiabatic Processes
journal, August 2015

Unified treatment of quantum coherent and incoherent hopping dynamics in electronic energy transfer: Reduced hierarchy equation approach
journal, June 2009

Theoretical examination of quantum coherence in a photosynthetic system at physiological temperature
journal, October 2009

Semiclassical Description of Nonadiabatic Quantum Dynamics
journal, January 1997

Classical S Matrix: Numerical Application to Inelastic Collisions
journal, November 1970

Exchange Reactions with Activation Energy. I. Simple Barrier Potential for (H, H ₂ )
journal, November 1965

Why Quantum Coherence Is Not Important in the Fenna–Matthews–Olsen Complex
journal, June 2015

Electronically Nonadiabatic Dynamics in Singlet Fission: A Quasi-Classical Trajectory Simulation
journal, July 2014

Communication: Wigner functions in action-angle variables, Bohr-Sommerfeld quantization, the Heisenberg correspondence principle, and a symmetrical quasi-classical approach to the full electronic density matrix
journal, August 2016

Multi-level description of the vibronic dynamics of open quantum systems
journal, October 2019

Initial sampling in symmetrical quasiclassical dynamics based on Li–Miller mapping Hamiltonian
journal, January 2019

A walk through the approximations of ab initio multiple spawning
journal, April 2018

A symmetrical quasi-classical windowing model for the molecular dynamics treatment of non-adiabatic processes involving many electronic states
journal, March 2019

A new symmetrical quasi-classical model for electronically non-adiabatic processes: Application to the case of weak non-adiabatic coupling
journal, October 2016

Improved population operators for multi-state nonadiabatic dynamics with the mixed quantum-classical mapping approach
journal, January 2020

An assessment of mean-field mixed semiclassical approaches: Equilibrium populations and algorithm stability
journal, April 2016

A modified approach for simulating electronically nonadiabatic dynamics via the generalized quantum master equation
journal, January 2019

Combining the mapping Hamiltonian linearized semiclassical approach with the generalized quantum master equation to simulate electronically nonadiabatic molecular dynamics
journal, August 2019

Communication: Symmetrical quasi-classical analysis of linear optical spectroscopy
journal, May 2018

The symmetrical quasi-classical approach to electronically nonadiabatic dynamics applied to ultrafast exciton migration processes in semiconducting polymers
journal, July 2018

On the adiabatic representation of Meyer-Miller electronic-nuclear dynamics
journal, August 2017

A new perspective for nonadiabatic dynamics with phase space mapping models
journal, July 2019

Classical molecular dynamics simulation of electronically non-adiabatic processes
journal, January 2016

Performance evaluation of the symmetrical quasi-classical dynamics method based on Meyer-Miller mapping Hamiltonian in the treatment of site-exciton models
journal, November 2018

Combining Meyer–Miller Hamiltonian with electronic structure methods for on-the-fly nonadiabatic dynamics simulations: implementation and application
journal, January 2019

Improved population operators for multi-state nonadiabatic dynamics with the mixed quantum-classical mapping approach
text, January 2020

Delocalized excitons in natural light harvesting complexes
text, January 2018

Performance Evaluation of the Symmetrical Quasi-Classical Dynamics Method based on Meyer-Miller Mapping Hamiltonian in the Treatment of Site-Exciton Models
text, January 2018

Initial Sampling in Symmetrical Quasiclassical Dynamics Based on Li-Miller Mapping Hamiltonian
text, January 2018