2 papers
cs.LG2026
Beyond DFT electronic band structures via dual-space orbital learning
Minhyuk Kang, Beom Seok Kang, Nikolai Argatoff +4
Accurate electronic band structures are essential for predicting material properties, but high-fidelity calculations are computationally demanding. We introduce O-kRystal, a dual-s…
physics.chem-ph2026
Learning the Kohn-Sham map with neural operators for quasi-linear scaling density functional theory
Danish Khan, Maurice D. Hanisch, Nikolai Argatoff +3
Kohn--Sham density functional theory (DFT) underpins electronic-structure simulations, but repeated orbital diagonalizations lead to cubic scaling, restricting quantum calculations…