physics.chem-ph · 2026-06-15 · No. 24

Chemical Physics, 2026-06-15.

1 new papers in physics.chem-ph. Titles, authors, abstracts. Links to arXiv. Want this in your inbox every morning? Subscribe →

01 — The papers

1 entries
  1. 01

    A Fixed-Point Neural Operator for Size- and Functional-Transferable Hamiltonian Prediction

    Yunhong Lou, Xihang Yue, Xinran Wei, Tianqi Deng, Linchao Zhu

    physics.chem-ph · cs.AI

    Predicting the Kohn-Sham Hamiltonian with machine learning can accelerate density functional theory while retaining access to molecular orbitals, energy levels, and electronic-structure observables that energy-only surrogates cannot resolve. Yet element-wise agreement with the converged Hamiltonian, an implicit fixed point of the self-consistent field iteration, does not determine the occupied subspace that governs orbital energies and...

    arxiv.org/abs/2606.14498 · PDF

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