FAIR data management of quantum-mechanical calculations for the spin states dynamics in SiC materials

This thesis addresses the application of FAIR data management principles to quantum-mechanical simulations, using spin state dynamics in Silicon Car bide (SiC) materials for quantum sensing as a case study. It begins by ex plaining the importance of FAIR data management, emphasizing significance and benefits of adopting such practices. Subsequently, a practical research case concerning a quantum enhanced magnetometer in SiC is presented. This case served as a basis for identifying the specific types of data and metadata involved in such simulations. The core of the thesis describes the practical implementation methodology, detailing how FAIR compliance of simulation’s data was achieved using the NOMAD platform through the development of a specialized plugin for the QuTiP based calculations. Finally, the thesis demonstrates a FAIR-by-design workflow through an example incorporating all types of data and metadata structured by the plugin’s schemas.