Common universal data structures (CUDS) and vocabulary in the SimPhoNy integrated framework

Advanced nano-enabled materials exhibit complex behaviour at all scales. Designing new materials requires that all properties are considered, down from the electronic and atomistic scales, where the atomistic arrangement and chemistry are relevant, to the micro-meter scale, where effects of extended defects and the microstructure are of concern, up to the macroscopic, device scales. Traditional multiscale approaches relay on separating the system into subdomains, each modelled separately by a suitable single scale method. Linking (hierarchical and sequential) and coupling (concurrent) multiscale models are then needed to allow for the information passage between subdomains. However, while numerous modelling methods and tools exists for modelling a material at a single scale, a.g., LAMMPS, Quantum ESPRESSO, or OpenFOAM, there is currently no well-established multiscale tools and approaches that can, for example, be easily adopted in Integrated Computational Material Engineering (ICME) tool chains. This is mainly due to the difficulty of designing monolithic multiscale applications that allow describing the material accurately at each subdomain or scale and at the same time enable the necessary linking and coupling. An integrated multiscale framework that facilitates interoperability between single scale available tools is therefore of great importance for designing new materials and devices, especially for nano-enabled systems.