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 s...
Min-Sang Kang, Beom Seok Kang, Nikolai Argatoff et al.
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