cond-mat.mtrl-sci · 2026-09-21 · No. 120

Materials Science, 2026-09-21.

1 new papers in cond-mat.mtrl-sci. Titles, authors, abstracts. Links to arXiv. Want this in your inbox every morning? Subscribe →

01 — The papers

1 entries
  1. 01

    Complete Neural Electronic Initialization Accelerates Materials DFT

    Felix Ærtebjerg, Jonas Elsborg, Arghya Bhowmik

    cond-mat.mtrl-sci · cs.LG · physics.comp-ph

    We present the first complete machine learning method for accelerating plane-wave density functional theory (DFT) in materials under the projector augmented wave (PAW) formalism. We formalize seven criteria that a \textit{Complete Neural Electronic Initializer} must satisfy for practical end-to-end PAW DFT acceleration. Applying these criteria to prior work reveals two missing structure-dependent components, augmentation occupancies and spin...

    arxiv.org/abs/2609.21759 · PDF

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