physics.chem-ph · 2026-09-28 · No. 127

Chemical Physics, 2026-09-28.

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

    Scaling Density Functional Theory with Gaussian Splatting

    Andrés Guzmán-Cordero, Cindy Zhang, Majdi Hassan, Marta Skreta, Kirill Neklyudov, Matija Medvidović

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

    Density functional theory (DFT) strikes a practical balance between accuracy and computational cost in many problems of computational chemistry and materials science. However, many DFT calculations are limited by fixed atom-centered basis sets, which dictate how accuracy and cost scale with system size. We propose Gaussian Splatting for Density Functional Theory (GS-DFT), which represents molecular orbitals as a cloud of Gaussians whose...

    arxiv.org/abs/2609.31483 · PDF

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