Equilibrium-nonequilibrium ring-polymer molecular dynamics for nonlinear spectroscopy
Tomislav Begušić,
Xuecheng Tao,
Geoffrey A. Blake
et al.
Abstract:Two-dimensional Raman and hybrid terahertz/Raman spectroscopic techniques provide invaluable insight into molecular structure 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-tim… Show more
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