Success Story: The LimitX Project at the Centre for Informatics and Computing, Ruđer Bošković Institute

The Challenge We Faced

Computational materials science and biomolecular simulations are hitting a wall: solving large-scale sparse eigenproblems is a massive computational bottleneck.

Traditional DFT-based quantum simulations—especially in biological systems—require thousands of DFT calculations to reach meaningful results. Simulating protein-protein and protein-ligand interactions at quantum-level accuracy is vital for drug discovery and biophysics, but the cost of solving the Kohn-Sham equations makes it nearly impossible.

Our mission

Develop a method to predict spectral properties and accelerate SCF convergence—without sacrificing accuracy.

To found out more on how we solved the challenge, follow the link to the full article on Inno4scale website: https://www.inno4scale.eu/success-story-limitx/