Scientific Computing


Novel Materials Discovery (NOMAD)

A central endeavor of the theory department is the participation in a large-scale big-data project titled Novel Materials Discovery (NOMAD), a European Center of Excellence funded by the European commission under the Horizon2020 programs. Several scientific groups and compute centers, distributed all over Europe, are contributing to NOMAD. The purpose of NOMAD is to collect data from first-principles simulations, joined by experimental data, on the properties of materials, and to make these data accessible to a broad audience, both within the scientific community and industry.

Within NOMAD utilities are being developed, which enable to search for materials with prescribed properties, such as the magnitude of the band gap of semiconductors when developing new photovoltaic cells. Moreover, summaries of all information for each given material will be provided, and an ongoing research topic is an estimate of the accuracy of numerically calculated properties, given a set of theoretical and numerical approximations.