Author

Yu Xie

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Preprint Oct 2026

Accurately Generalizing Deep-Learning Hamiltonian Methods to Plane-Wave Density Functional Theory

Deep neural networks that predict density functional theory (DFT) Hamiltonians from material structures offer a route to efficient electronic-structure calculations. However, extending localized atomic-orbital (AO) Hamiltonian learning to plane-wave (PW) calculations with hybrid functionals requires a compact AO repres...

Chun-Tian Wu, Jia-Xiang Li, Qiang Xu et al. · 0 citations

Oct 2026

Stable and transferable exchange-correlation potentials via machine-learned density-independent mapping.

We present a machine-learning framework, density-independent mapping for exchange-correlation, for incorporating XC effects into density functional theory via a density-independent mapping from the external potential to the XC potential. By predicting the ground-state XC potential in a one-shot manner and holding it fi...

Min Chen, Yu Xie, M. Pavanello et al. · Journal of Chemical Physics · 0 citations