Work Package 4 – Challenging systems
This Work Package is concerned with the applications of the methodological advances developed within this project. A broad spectrum of applications will be considered, ranging from large solvated biomolecules such as the ribosome, to molecular systems with strongly-correlated electrons in their ground and excited states, and 2D materials. These systems are extremely difficult to simulate and pose formidable challenges of various natures. They are therefore perfect candidates to serve as benchmarks to test the efficiencies and reliabilities of the parallel algorithms, model reduction techniques, and certification methods developed in the first three Work Packages.