GS-DFT: Gaussian Splatting scales DFT simulations to 2,742 atoms on 4 H200s
AllThingsApx · x · 2026-09-28
AllThingsApx highlights the new GS-DFT paper: adaptive bases are pushing differentiable density functional theory to larger systems, reaching 2,742 atoms on four H200 GPUs. The authors see reliable forces at lower compute cost as the next frontier.
Full details are covered in the companion paper post (arXiv:2609.31483): GS-DFT represents molecular orbitals as a jointly optimized cloud of Gaussians trained without data, matching the largest conventional basis sets with far fewer parameters.
Related event: GS-DFT Scales Quantum Chemistry to 2,742 Atoms via Gaussian Splatting(4 posts)→
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