The Tier-1 supercomputer, named Sofia and managed by the Vrije Universiteit Brussel (VUB) for the next six years at the Nexus Datacentre in Zellik, will support scientists from a wide range of disciplines in their research not least the VUB chemists.
These VUB chemists in particular the ALGC research group (with Professor Frank De Proft of the Chemical Theory group and Professor Frederik Tielens of the Materials Modelling Group) are among the most intensive users of supercomputer infrastructure at the university. In 2024, chemistry accounted for no less than 39.4% of all CPU hours on Hydra, the previous-generation Tier-2 supercomputer. The impact is clearly reflected in the scientific output: over the past five years, 134 peer-reviewed publications relied on Hydra’s computing power, 55 of which came from researchers within ALGC. This means chemistry represents 41% of all VUB publications based on supercomputer calculations.
With the arrival of the new Tier-1 supercomputer a significant leap in computing power and efficiency the research group is ready to expand its work even further. Supercomputers are essential for nearly all ongoing projects. Complex simulations, atomistic models ranging from molecules to advanced innovative materials, and large-scale calculations, including AI applications, are simply impossible without such infrastructure. Until now, researchers mainly relied on Hydra for day-to-day calculations. For larger projects, they turned to Hortense, the former Tier-1 supercomputer operated by Ghent University. The new Tier-1 will take over that role with even greater capacity and stability.
Making batteries safer
The research domains in which VUB chemists will use the new supercomputer in the coming years are of significant societal relevance. For instance, they study biomineralisation processes, including the formation of kidney stones — essentially crystals that develop inside the human body and can lead to serious health issues. By modelling the crystal growth process at the atomic level, the researchers hope to develop new strategies to prevent or slow down kidney stone formation.
The research group is also working with industrial partners on the development of safer battery materials, with particular focus on NMC cathodes, which offer higher energy density than conventional alternatives. On the theoretical front, the group continues to innovate: through Conceptual Density Functional Theory (CDFT), they refine methods to predict chemical properties without having to calculate every interaction in detail, making the research considerably more efficient.
The new Tier-1 supercomputer will enable VUB chemists to work faster, more accurately and on a larger scale, accelerating both fundamental insights and applications in health, energy and materials science.