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Zhi-Cheng Zhong

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#artificial intelligence Preprint Sep 2026

Neural-Network Solutions to Real-Space Charge Density and Generalization

The Hohenberg-Kohn theorem establishes that, in principle, the ground state (GS) charge density contains all GS information of a many-electron system, such that all GS observables can be expressed as functionals of the GS charge density. Conventional Kohn-Sham density functional theory requires iterative solution of th...

Yuxuan Zeng, Tong Xie, Taoyuze Lv et al. · 0 citations

Preprint Aug 2026

Data-Efficient Adaptation of DPA-4 Force Fields to DFT+U Energetics: A Case Study in NiO

The results show that incorrect source-level phase energetics can be reversed through target-level fine-tuning, and suggest a practical multi-fidelity strategy in which pretraining prioritizes broad, consistent, and affordable data, while compact target-level datasets impose energetics through application-specific fine...

Feng-Yu Xie, Pei-Heng Jiang, Zhi-Cheng Zhong · 0 citations