Scaling Density Functional Theory with Gaussian Splatting

arXiv:2609.31483 · physics.chem-ph, cond-mat.mtrl-sci, cs.LG, physics.comp-ph · Submitted 2026-09-25 · Read on arXiv

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

Submitted: 2026-09-25

Updated: 2026-09-25

Code: https://github.com/oogle/jax

Terminology

• Accuracy — 28× in this paper · explained in 1 episode
• Adam — 27× in this paper · explained in 2 episodes
• Gaussian Splatting — 15× in this paper · explained in 4 episodes
• Regularization — 8× in this paper · explained in 3 episodes
• 3D Gaussian Splatting — 6× in this paper · explained in 2 episodes
• Ablation — 4× in this paper · explained in 1 episode
• Fragment Molecular Orbital — 3× in this paper
• alpha — 3× in this paper · explained in 1 episode
• Anisotropy — 2× in this paper · explained in 3 episodes
• Benchmark — 2× in this paper · explained in 2 episodes
• DFT Calculations — 2× in this paper · explained in 2 episodes
• Density Functional Theory (DFT) — 2× in this paper · explained in 2 episodes
• Scaling Laws — 2× in this paper · explained in 4 episodes
• 3D Gaussian Splatting (3DGS) — 1× in this paper · explained in 4 episodes
• Ab Initio — 1× in this paper · explained in 1 episode
• Adaptivity — 1× in this paper · explained in 1 episode
• Benchmarking — 1× in this paper · explained in 3 episodes
• Consistency — 1× in this paper · explained in 3 episodes
• Core — 1× in this paper · explained in 2 episodes
• Degeneracy — 1× in this paper · explained in 3 episodes
• Effective Hamiltonian — 1× in this paper · explained in 2 episodes
• Fidelity — 1× in this paper · explained in 2 episodes
• Fine-Tuning — 1× in this paper · explained in 5 episodes
• Foundation Model — 1× in this paper · explained in 3 episodes
• Foundation Models — 1× in this paper · explained in 7 episodes
• Generalization — 1× in this paper · explained in 13 episodes
• Inverse Design — 1× in this paper · explained in 2 episodes
• Inverse Problem — 1× in this paper · explained in 2 episodes
• Pruning — 1× in this paper · explained in 4 episodes
• Quantum Physics — 1× in this paper · explained in 10 episodes
• Scaling Improvement — 1× in this paper · explained in 2 episodes
• Self-consistency — 1× in this paper · explained in 2 episodes
• Theoretical Guarantees — 1× in this paper · explained in 2 episodes
• Trace — 1× in this paper · explained in 2 episodes

Sources

• MESS: Modern Electronic Structure Simulations
• Diagonalization without Diagonalization: A Direct Optimization Approach for Solid-State Density Functional Theory
• Multipole splats for optimized and inverted effective potentials

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