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- W2058567187 abstract "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." @default.
- W2058567187 created "2016-06-24" @default.
- W2058567187 creator A5028949819 @default.
- W2058567187 creator A5046008096 @default.
- W2058567187 creator A5086133592 @default.
- W2058567187 date "2014-02-11" @default.
- W2058567187 modified "2023-09-25" @default.
- W2058567187 title "Kinetically constrained ring-polymer molecular dynamics for non-adiabatic chemical reactions" @default.
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- W2058567187 doi "https://doi.org/10.1063/1.4863919" @default.
- W2058567187 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/24527896" @default.
- W2058567187 hasPublicationYear "2014" @default.
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