Hai-Tian Lu

Extreme-Scale Linear-Scaling Kohn-Sham DFT at 100 Million Atoms: Bridging Quantum Simulations and Experiments

Kohn-Sham density functional theory (DFT) remains the workhorse of ab initio materials simulation, yet cubic computational and quadratic memory scaling have confined calculations to a few hundred to thousands of atoms, spanning only nanometers, far below experimentally relevant length scales. We introduce XLSDFT, a lin...