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We present and evaluate an efficient method for simulating Raman spectra from molecular dynamics calculations without defining normal modes. We apply the method to high pressure hydrogen in the high-temperature Phase IV: a plastic crystal in which the conventional picture of fixed phonon eigenmodes breaks down. Projecting trajectories onto in-phase molecular stretches is shown to be many orders of magnitude faster than polarisability calculations, allowing statistical averaging at high-temperature. The simulations are extended into metastable regimes and identify several regimes associated with symmetry-breaking on different timescales, which are shown to exhibit features in the Raman spectra at the current experimental limit of resolvability. In this paper we have concentrated on the methodology, a fuller description of the structure of Phase IV hydrogen is given in a previous paper [Magdau IB, Ackland GJ. Identification of high-pressure phases III and IV in hydrogen: simulating Raman spectra using molecular dynamics. Phys Rev B. 2013;87:174110].
- lattice dynamics