Simple Flux-Side Formulation of State-Resolved Thermal Reaction Rates for Ring-Polymer Surface Hopping

The Journal of Physical Chemistry. a
Xuecheng TaoThomas F Miller

Abstract

Employing the recently developed isomorphic Hamiltonian framework for including nuclear quantum effects in mixed quantum-classical nonadiabatic dynamics, we present a flux-side formulation of state-resolved thermal reaction rates for ring-polymer surface hopping (iso-RPSH). An appealing aspect of the new approach is that calculation of multiple state-resolved nonadiabatic thermal reaction rates is enabled with only a single free-energy surface calculation, whereas previous nonadiabatic flux-side formulations for surface hopping involve multiple free-energy surface calculations. The method is shown to be robust and straightforwardly implemented, and numerical results reveal that RPSH in the isomorphic Hamiltonian framework leads to better dividing surface independence than alternative RPSH methods due to improved preservation of the path-integral statistics.

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Citations

Feb 25, 2020·Physical Chemistry Chemical Physics : PCCP·Wei FangJeremy O Richardson
Jan 24, 2020·The Journal of Chemical Physics·Eric R Heller, Jeremy O Richardson
Jul 1, 2019·The Journal of Chemical Physics·Sutirtha N Chowdhury, Pengfei Huo
Jan 3, 2020·The Journal of Chemical Physics·Joseph E Lawrence, David E Manolopoulos
Jul 3, 2020·The Journal of Chemical Physics·Eric R Heller, Jeremy O Richardson
Jun 4, 2020·The Journal of Chemical Physics·Joseph E Lawrence, David E Manolopoulos
Dec 29, 2020·Physical Chemistry Chemical Physics : PCCP·Sandra E Brown, Farnaz A Shakib
Oct 24, 2020·The Journal of Chemical Physics·Joseph E Lawrence, David E Manolopoulos
Apr 4, 2021·The Journal of Chemical Physics·Sutirtha N Chowdhury, Pengfei Huo

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