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- W4223509060 abstract "Two-dimensional Raman and hybrid terahertz-Raman spectroscopic techniques provide invaluable insight into molecular structures and dynamics of condensed-phase systems. However, corroborating experimental results with theory is difficult due to the high computational cost of incorporating quantum-mechanical effects in the simulations. Here, we present the equilibrium-nonequilibrium ring-polymer molecular dynamics (RPMD), a practical computational method that can account for nuclear quantum effects on the two-time response function of nonlinear optical spectroscopy. Unlike a recently developed approach based on the double Kubo transformed (DKT) correlation function, our method is exact in the classical limit, where it reduces to the established equilibrium-nonequilibrium classical molecular dynamics method. Using benchmark model calculations, we demonstrate the advantages of the equilibrium-nonequilibrium RPMD over classical and DKT-based approaches. Importantly, its derivation, which is based on the nonequilibrium RPMD, obviates the need for identifying an appropriate Kubo transformed correlation function and paves the way for applying real-time path-integral techniques to multidimensional spectroscopy." @default.
- W4223509060 created "2022-04-15" @default.
- W4223509060 creator A5028949819 @default.
- W4223509060 creator A5029246276 @default.
- W4223509060 creator A5053443707 @default.
- W4223509060 creator A5076662158 @default.
- W4223509060 date "2022-04-07" @default.
- W4223509060 modified "2023-10-01" @default.
- W4223509060 title "Equilibrium–nonequilibrium ring-polymer molecular dynamics for nonlinear spectroscopy" @default.
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- W4223509060 doi "https://doi.org/10.1063/5.0087156" @default.
- W4223509060 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/35395895" @default.
- W4223509060 hasPublicationYear "2022" @default.
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