NEMD algorithm for calculating the Raman spectra of dense fluids

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Abstract
We derive an efficient non-equilibrium algorithm for the calculation of Raman spectra in dense fluids. The memory function of these spectra is calculated as the collective orientational response to a fictitious applied tensor field. Calculations for a model homonuclear diatomic suggest that the low frequency depolarized Rayleigh spectrum is dominated by a ‘t -3/2 long time tail’ in the equilibrium polarizability autocorrelation function.