The demands of contemporary research in nanotechnology and materials science have driven an increase in the complexity of empirical data and their interpretation. Inelastic Neutron Scattering (INS) has been an important experimental tool that facilitates the deduction and characterisation of the structure and behaviour of large molecules, atomic complexes and crystalline lattices by observation of neutron interactions with material samples.
The computationally expensive modelling of INS has allowed bench scientists to test and refine theoretical models against raw experimental data. As a result, new possibilities exist in the study of a wide range of technological nano-carbons, hydrogen storage and carbon composite materials for structures of progressively greater interest, relevance and complexity. Our research involves the development of a high performance parallel implementation of the novel SCATTER INS modelling routine that targets a range of established and emerging parallel architectures.