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We present example applications of an approach to first-principlescalculations of vibrational properties of materials implemented within theExabyte.io platform. We deploy models based on the Density FunctionalPerturbation Theory to extract the phonon dispersion relations and densities ofstates for an example set of 35 samples and find the results to be in agreementwith prior similar calculations. We construct modeling workflows that are bothaccessible, accurate, and efficient with respect to the human time involved.This is achieved through efficient parallelization of the tasks for theindividual vibrational modes. We report achieved speedups in the 10-100 range,approximately, and maximum attainable speedups in the 30-300 range,correspondingly. We analyze the execution times on the current up-to-datecomputational infrastructure centrally available from a public cloud provider.Results and all associated data, including the materials and simulationworkflows, are made available online in an accessible, repeatable andextensible setting.

Fast and accessible first-principles calculations of vibrational properties of materials