22 citations · 59 across the 10 of their papers we have counts for
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SU(2)-Equivariant Spinor Message Passing for Molecular Magnetism
Erh-Wei Sheng, Beom Seok Kang, Yuchao Lin +2
Predicting molecular magnetic properties often requires costly electronic-structure calculations that account for spin-orbit coupling. Inspired by the spinor nature of the underlyi…
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…
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…