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

Abstract: We present example applications of an approach to first-principles calculations of vibrational properties of materials implemented within the Exabyte.io platform. We deploy models based on the Density Functional Perturbation Theory to extract the phonon dispersion relations and densities of states for an example set of 35 samples and find the results to be in agreement with prior similar calculations. We construct modeling workflows that are both accessible, accurate, and efficient with respect to the human time involved. This is achieved through efficient parallelization of the tasks for the individual 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-date computational infrastructure centrally available from a public cloud provider. Results and all associated data, including the materials and simulation workflows, are made available online in an accessible, repeatable and extensible setting.