Beyond DFT electronic band structures via dual-space orbital learning

Minhyuk Kang; Beom Seok Kang; Nikolai Argatoff; Miguel Nouman; Danish Khan; William A. Goddard III; Anima Anandkumar

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arXiv · 2610.19919

Beyond DFT electronic band structures via dual-space orbital learning

Minhyuk Kang·Beom Seok Kang·Nikolai Argatoff·Miguel Nouman·Danish Khan·William A. Goddard III·Anima Anandkumar

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Abstract

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 $0.171 \pm 0.009$ eV across nearly 6,000 three-dimensional materials spanning insulating, metallic, magnetic, and nonmagnetic systems. On a separate benchmark of six strongly correlated materials, it reduces the corresponding PBE band-energy MAE by 68.7% and resolves orbital-dependent changes in the relative placement of transition-metal d and ligand p states. Despite training only at high-symmetry points, it maintains comparable accuracy at unseen points along band paths and reconstructs HSE06 densities of states from dense Brillouin-zone predictions. Finally, training O-kRystal on $G_0W_0$ quasiparticle energies for two-dimensional materials demonstrates its applicability across levels of theory and the potential of orbital learning for higher-fidelity, momentum-resolved electronic-structure prediction beyond density functional theory.

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Minhyuk Kang, Beom Seok Kang, Nikolai Argatoff, Miguel Nouman, Danish Khan, William A. Goddard III, Anima Anandkumar. 2026-10-14. Beyond DFT electronic band structures via dual-space orbital learning. https://arxiv.org/abs/2610.19919

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