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Title: Direct simulation of electron transfer using ring polymer molecular dynamics: Comparison with semiclassical instanton theory and exact quantum methods

Abstract

The use of ring polymer molecular dynamics (RPMD) for the direct simulation of electron transfer (ET) reaction dynamics is analyzed in the context of Marcus theory, semiclassical instanton theory, and exact quantum dynamics approaches. For both fully atomistic and system-bath representations of condensed-phase ET, we demonstrate that RPMD accurately predicts both ET reaction rates and mechanisms throughout the normal and activationless regimes of the thermodynamic driving force. Analysis of the ensemble of reactive RPMD trajectories reveals the solvent reorganization mechanism for ET that is anticipated in the Marcus rate theory, and the accuracy of the RPMD rate calculation is understood in terms of its exact description of statistical fluctuations and its formal connection to semiclassical instanton theory for deep-tunneling processes. In the inverted regime of the thermodynamic driving force, neither RPMD nor a related formulation of semiclassical instanton theory capture the characteristic turnover in the reaction rate; comparison with exact quantum dynamics simulations reveals that these methods provide inadequate quantization of the real-time electronic-state dynamics in the inverted regime.

Authors:
 [1];  [1];  [1]
+ Show Author Affiliations
  1. California Inst. of Technology (CalTech), Pasadena, CA (United States)
Publication Date:
Research Org.:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Org.:
USDOE Office of Science (SC); US Office of Naval Research (USONR); National Science Foundation (NSF)
OSTI Identifier:
1564772
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 135; Journal Issue: 7; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Menzeleev, Artur R., Ananth, Nandini, and Miller, Thomas F. Direct simulation of electron transfer using ring polymer molecular dynamics: Comparison with semiclassical instanton theory and exact quantum methods. United States: N. p., 2011. Web. doi:10.1063/1.3624766.
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Menzeleev, Artur R., Ananth, Nandini, & Miller, Thomas F. Direct simulation of electron transfer using ring polymer molecular dynamics: Comparison with semiclassical instanton theory and exact quantum methods. United States. https://doi.org/10.1063/1.3624766
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Menzeleev, Artur R., Ananth, Nandini, and Miller, Thomas F. Wed . "Direct simulation of electron transfer using ring polymer molecular dynamics: Comparison with semiclassical instanton theory and exact quantum methods". United States. https://doi.org/10.1063/1.3624766. https://www.osti.gov/servlets/purl/1564772.
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@article{osti_1564772,
title = {Direct simulation of electron transfer using ring polymer molecular dynamics: Comparison with semiclassical instanton theory and exact quantum methods},
author = {Menzeleev, Artur R. and Ananth, Nandini and Miller, Thomas F.},
abstractNote = {The use of ring polymer molecular dynamics (RPMD) for the direct simulation of electron transfer (ET) reaction dynamics is analyzed in the context of Marcus theory, semiclassical instanton theory, and exact quantum dynamics approaches. For both fully atomistic and system-bath representations of condensed-phase ET, we demonstrate that RPMD accurately predicts both ET reaction rates and mechanisms throughout the normal and activationless regimes of the thermodynamic driving force. Analysis of the ensemble of reactive RPMD trajectories reveals the solvent reorganization mechanism for ET that is anticipated in the Marcus rate theory, and the accuracy of the RPMD rate calculation is understood in terms of its exact description of statistical fluctuations and its formal connection to semiclassical instanton theory for deep-tunneling processes. In the inverted regime of the thermodynamic driving force, neither RPMD nor a related formulation of semiclassical instanton theory capture the characteristic turnover in the reaction rate; comparison with exact quantum dynamics simulations reveals that these methods provide inadequate quantization of the real-time electronic-state dynamics in the inverted regime.},
doi = {10.1063/1.3624766},
journal = {Journal of Chemical Physics},
number = 7,
volume = 135,
place = {United States},
year = {Wed Aug 17 00:00:00 EDT 2011},
month = {Wed Aug 17 00:00:00 EDT 2011}
}
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    • Richardson, Jeremy O.; Bauer, Rainer; Thoss, Michael
    • The Journal of Chemical Physics, Vol. 143, Issue 13
    • DOI: 10.1063/1.4932361

    Ring-polymer instanton theory of electron transfer in the nonadiabatic limit
    journal, October 2015

    • Richardson, Jeremy O.
    • The Journal of Chemical Physics, Vol. 143, Issue 13
    • DOI: 10.1063/1.4932362

    On the calculation of quantum mechanical electron transfer rates
    journal, September 2019

    • Lawrence, Joseph E.; Fletcher, Theo; Lindoy, Lachlan P.
    • The Journal of Chemical Physics, Vol. 151, Issue 11
    • DOI: 10.1063/1.5116800

    Mean field ring polymer molecular dynamics for electronically nonadiabatic reaction rates
    journal, January 2016

    • Duke, Jessica Ryan; Ananth, Nandini
    • Faraday Discussions, Vol. 195
    • DOI: 10.1039/c6fd00123h

    Mapping variable ring polymer molecular dynamics: A path-integral based method for nonadiabatic processes
    journal, September 2013

    • Ananth, Nandini
    • The Journal of Chemical Physics, Vol. 139, Issue 12
    • DOI: 10.1063/1.4821590

    Analytic continuation of Wolynes theory into the Marcus inverted regime
    journal, March 2018

    • Lawrence, Joseph E.; Manolopoulos, David E.
    • The Journal of Chemical Physics, Vol. 148, Issue 10
    • DOI: 10.1063/1.5002894

    Instanton formulation of Fermi’s golden rule in the Marcus inverted regime
    journal, January 2020

    • Heller, Eric R.; Richardson, Jeremy O.
    • The Journal of Chemical Physics, Vol. 152, Issue 3
    • DOI: 10.1063/1.5137823

    Simplified approach to the mixed time-averaging semiclassical initial value representation for the calculation of dense vibrational spectra
    journal, March 2018

    • Buchholz, Max; Grossmann, Frank; Ceotto, Michele
    • The Journal of Chemical Physics, Vol. 148, Issue 11
    • DOI: 10.1063/1.5020144

    Direct simulation of proton-coupled electron transfer across multiple regimes
    journal, April 2013

    • Kretchmer, Joshua S.; Miller, Thomas F.
    • The Journal of Chemical Physics, Vol. 138, Issue 13
    • DOI: 10.1063/1.4797462

    Derivation of a true ( t → 0 + ) quantum transition-state theory. I. Uniqueness and equivalence to ring-polymer molecular dynamics transition-state-theory
    journal, February 2013

    • Hele, Timothy J. H.; Althorpe, Stuart C.
    • The Journal of Chemical Physics, Vol. 138, Issue 8
    • DOI: 10.1063/1.4792697

    Validating and implementing modified Filinov phase filtration in semiclassical dynamics
    journal, June 2017

    • Church, Matthew S.; Antipov, Sergey V.; Ananth, Nandini
    • The Journal of Chemical Physics, Vol. 146, Issue 23
    • DOI: 10.1063/1.4986645

    Nonadiabatic quantum transition-state theory in the golden-rule limit. I. Theory and application to model systems
    journal, March 2019

    • Thapa, Manish J.; Fang, Wei; Richardson, Jeremy O.
    • The Journal of Chemical Physics, Vol. 150, Issue 10
    • DOI: 10.1063/1.5081108

    State dependent ring polymer molecular dynamics for investigating excited nonadiabatic dynamics
    journal, June 2019

    • Chowdhury, Sutirtha N.; Huo, Pengfei
    • The Journal of Chemical Physics, Vol. 150, Issue 24
    • DOI: 10.1063/1.5096276

    Ring polymer molecular dynamics with surface hopping
    journal, December 2012

    • Shushkov, Philip; Li, Richard; Tully, John C.
    • The Journal of Chemical Physics, Vol. 137, Issue 22
    • DOI: 10.1063/1.4766449

    Coherent state mapping ring polymer molecular dynamics for non-adiabatic quantum propagations
    journal, December 2017

    • Chowdhury, Sutirtha N.; Huo, Pengfei
    • The Journal of Chemical Physics, Vol. 147, Issue 21
    • DOI: 10.1063/1.4995616

    Ring-polymer instanton theory
    text, January 2018

    Kinetically Constrained Ring-Polymer Molecular Dynamics for Non-adiabatic Chemical Reactions
    text, January 2014

    How to remove the spurious resonances from ring polymer molecular dynamics
    text, January 2014

    Analytic continuation of Wolynes theory into the Marcus inverted regime
    text, January 2017

    Instanton formulation of Fermi's golden rule in the Marcus inverted regime
    text, January 2019

    Isotopic Separation of Helium through Nanoporous Graphene Membranes: A Ring Polymer Molecular Dynamics Study
    text, January 2021

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