Author

Hao Tang

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Jul 2026

Predicting Surface Atomic Structures on Doped Perovskite Oxides Using Grand Canonical Monte Carlo: Model System of La0.6Sr0.4FeO3–δ

Surface properties of metal oxides are determined by their atomic structures, which can be exceedingly complex, including different surface terminations, chemistries and phase precipitates. First-principles studies have advanced our understanding of oxide surface reconstructions, but often face challenges due to the...

M. Liu, Hao Tang, Jing Yang et al. · Chemistry of Materials · 0 citations

Open access Aug 2026

Enhancing materials discovery with valence-constrained design in generative modeling.

Diffusion-based deep generative models have emerged as powerful tools for inverse materials design. Yet many existing approaches overlook essential chemical constraints, such as oxidation-state balance, which can lead to chemically invalid structures. Here we introduce 'crystal generator with valence-constrained design...

Mouyang Cheng, Weiliang Luo, Hao Tang et al. · Nature Computational Science · 0 citations

#artificial intelligence Preprint Aug 2026

Coupled-cluster molecular properties across the main group that extrapolate beyond training size

Coupled-cluster theory defines the accuracy standard for molecular electronic-structure properties but scales too steeply for routine application, whereas density-functional theory is affordable yet systematically biased. We resolve this trade-off with a single equivariant network, HARP (Hamiltonian Read-out for Proper...

Wenhao He, Xu Chen, Noah Song et al. · 0 citations