Opportunities with the European spallation source: Leveraging data flows and simulations

The European Spallation Source (ESS) aims to become the world's leading neutron source. Emphasizing the crucial role of scientific computing from its inception, ESS prioritizes software, hardware, simulations, and data management to increase the impact from research with neutron scattering at ESS. This presentation introduces ESS and its data pipeline, highlighting the potential for the electronic structure simulation community to benefit from and contribute to ESS's scientific endeavors. Over recent decades, the integration of electronic structure simulations with neutron scattering has grown steadily, enhancing experimental data interpretation. Utilizing ray-tracing simulation programs like McStas allows for precise comparison between simulated and experimental data in a like-to-like manner, facilitating a 'digital twin' approach that includes experimental artifacts. The presentation will feature exemples and address associated challenges.