Kinetically constrained ring-polymer molecular dynamics for non-adiabatic chemical reactions

Menzeleev, Artur R.; Bell, Franziska

doi:10.1063/1.4863919

Title: Kinetically constrained ring-polymer molecular dynamics for non-adiabatic chemical reactions

Journal Article · Fri Feb 14 00:00:00 EST 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4863919· OSTI ID:22255127

Menzeleev, Artur R.; Bell, Franziska

We extend ring-polymer molecular dynamics (RPMD) to allow for the direct simulation of general, electronically non-adiabatic chemical processes. The kinetically constrained (KC) RPMD method uses the imaginary-time path-integral representation in the set of nuclear coordinates and electronic states to provide continuous equations of motion that describe the quantized, electronically non-adiabatic dynamics of the system. KC-RPMD preserves the favorable properties of the usual RPMD formulation in the position representation, including rigorous detailed balance, time-reversal symmetry, and invariance of reaction rate calculations to the choice of dividing surface. However, the new method overcomes significant shortcomings of position-representation RPMD by enabling the description of non-adiabatic transitions between states associated with general, many-electron wavefunctions and by accurately describing deep-tunneling processes across asymmetric barriers. We demonstrate that KC-RPMD yields excellent numerical results for a range of model systems, including a simple avoided-crossing reaction and condensed-phase electron-transfer reactions across multiple regimes for the electronic coupling and thermodynamic driving force.

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OSTI ID:: 22255127

Journal Information:: Journal of Chemical Physics, Vol. 140, Issue 6; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606

Country of Publication:: United States

Language:: English

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Non-equilibrium dynamics from RPMD and CMD Welsch, Ralph; Song, Kai; Shi, Qiang The Journal of Chemical Physics, Vol. 145, Issue 20 https://doi.org/10.1063/1.4967958	journal	November 2016
Ring-polymer instanton theory O., Richardson, Jeremy ETH Zurich https://doi.org/10.3929/ethz-b-000270376	text	January 2018
How to remove the spurious resonances from ring polymer molecular dynamics Rossi, Mariana; Ceriotti, Michele; Manolopoulos, David E. arXiv https://doi.org/10.48550/arxiv.1406.1074	text	January 2014
Studying rare nonadiabatic dynamics with transition path sampling quantum jump trajectories Schile, Addison J.; Limmer, David T. arXiv https://doi.org/10.48550/arxiv.1809.03501	text	January 2018
Nonadiabatic quantum transition-state theory in the golden-rule limit. I. Theory and application to model systems Thapa, Manish J.; Fang, Wei; Richardson, Jeremy O. arXiv https://doi.org/10.48550/arxiv.1811.05874	text	January 2018
The quantum nature of hydrogen Fang, Wei; Chen, Ji; Feng, Yexin arXiv https://doi.org/10.48550/arxiv.1812.07848	preprint	January 2018
Nonadiabatic quantum transition-state theory in the golden-rule limit. II. Overcoming the pitfalls of the saddle-point and semiclassical approximations Fang, Wei; Thapa, Manish J.; Richardson, Jeremy O. arXiv https://doi.org/10.48550/arxiv.1910.04020	text	January 2019
Instanton formulation of Fermi's golden rule in the Marcus inverted regime Heller, Eric R.; Richardson, Jeremy O. arXiv https://doi.org/10.48550/arxiv.1911.06730	text	January 2019

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