Beyond DFT electronic band structures via dual-space orbital learning
Accurate electronic band structures are essential for predicting material properties, but high-fidelity calculations are computationally demanding. We introduce O-kRystal, a dual-space orbital-learning framework that uses a lower-cost Perdew-Burke-Ernzerhof (PBE) calculation as both an energy baseline and a source of structured orbital information. Combining PBE band energies with real- and reciprocal-space orbital matrices, O-kRystal predicts higher-level corrections for individual electronic states as a function of crystal momentum and spin. For states within 5 eV of the band-edge midpoint, it predicts Heyd-Scuseria-Ernzerhof (HSE06) band energies with a mean absolute error of $0.171 \p...
| Authors | Minhyuk Kang, Beom Seok Kang, Nikolai Argatoff et al. |
|---|---|
| Primary category | cs.LG |
| Published | 14 October 2026 |
| Last updated at source | 14 October 2026 |
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