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- W4308672054 abstract "We derive the non-adiabatic ring polymer molecular dynamics (RPMD) approach in the phase space of the SU(N) Lie Group. This method, which we refer to as the spin mapping non-adiabatic RPMD (SM-NRPMD), is based on the spin-mapping formalism for the electronic degrees of freedom (DOFs) and ring polymer path-integral description for the nuclear DOFs. Using the Stratonovich-Weyl transform for the electronic DOFs, and the Wigner transform for the nuclear DOFs, we derived an exact expression of the Kubo-transformed time-correlation function (TCF). We further derive the spin mapping non-adiabatic Matsubara dynamics using the Matsubara approximation that removes the high frequency nuclear normal modes in the TCF and derive the SM-NRPMD approach from the non-adiabatic Matsubara dynamics by discarding the imaginary part of the Liouvillian. The SM-NRPMD method has numerical advantages compared to the original NRPMD method based on the MMST mapping formalism, due to a more natural mapping using the SU(N) Lie Group that preserves the symmetry of the original system. We numerically compute the Kubo-transformed position auto-correlation function and electronic population correlation function for three-state model systems. The numerical results demonstrate the accuracy of the SM-NRPMD method, which outperforms the original MMST-based NRPMD. We envision that the SM-NRPMD method will be a powerful approach to simulate electronic non-adiabatic dynamics and nuclear quantum effects accurately." @default.
- W4308672054 created "2022-11-14" @default.
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- W4308672054 date "2022-11-07" @default.
- W4308672054 modified "2023-10-16" @default.
- W4308672054 title "Non-adiabatic Ring Polymer Molecular Dynamics in the Phase Space of the SU(N) Lie Group" @default.
- W4308672054 doi "https://doi.org/10.48550/arxiv.2211.04330" @default.
- W4308672054 hasPublicationYear "2022" @default.
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