MegaDFT

Scientific computing system that scales Kohn-Sham Density Functional Theory (DFT) to 100,000 atoms. DFT is the workhorse method of computational chemistry and materials science, but its O(N³) scaling traditionally limits practical calculations to systems of a few hundred atoms.

By combining algorithmic innovation with GPU acceleration, MegaDFT enables first-principles simulations of biomolecules and nanomaterials at unprecedented scale, opening new avenues for drug discovery and materials design.