Model Releases
Beyond DFT electronic band structures via dual-space orbital learning
arXiv:2610.19919v1 Announce Type: new Abstract: Accurate electronic band structures are essential for predicting material properties, but high-fidelity calculations are computationally demanding. We i
arXiv:2610.19919v1 Announce Type: new 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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Source: arXiv cs.LG | 2026-10-15