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Sponsored AI AM CLAUDE, A Beginner's Guide: Learn the basics of working with AI AI AM CLAUDE, A Beginner's Guide: Learn the basics of working with AI

Author

Xue-Cheng Shao

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2 papers indexed here

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Preprint Oct 2026

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

A projectability-guided construction of nonorthogonal AO Hamiltonians from a small, selected set of PW eigenstates and eigenvalues is proposed, which broadens the range of PW DFT calculations available for AO Hamiltonian learning and enables compact, accurate training targets for developing more widely applicable elect...

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. · 0 citations

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