mlsanityData to 7 Oct 2026

Global Plane Waves From Local Gaussians: Periodic Charge Densities in a Blink

arXiv 2601.19966 ↗First posted 27 Jan 2026cond-mat.mtrl-sci cs.LG physics.chem-phcited by 1

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Abstract (arXiv)

We introduce ELECTRAFI, a fast, end-to-end differentiable model for predicting periodic charge densities in crystalline materials. ELECTRAFI constructs anisotropic Gaussians in real space and exploits their closed-form Fourier transforms to analytically evaluate plane-wave coefficients via the Poisson summation formula. This formulation delegates non-local and periodic behavior to analytic transforms, enabling reconstruction of the full periodic charge density with a single inverse FFT. By avoiding explicit real-space grid probing, periodic image summation, and spherical harmonic expansions, ELECTRAFI matches or exceeds state-of-the-art accuracy across periodic benchmarks while being up to 633 × faster than the strongest competing method, reconstructing crystal charge densities in a fraction of a second. When used to initialize DFT calculations, ELECTRAFI reduces total DFT compute cost by up to ~20%, whereas slower charge density models negate savings due to high inference times. Our results show that accuracy and inference cost jointly determine end-to-end DFT speedups, and motivate our focus on efficiency.

Key facts. Cited by 1 paper in the map (data through 7 Oct 2026). Builds on 29 of its 80 references that are in the map. First posted on arXiv 27 Jan 2026.

Builds on

29 of 80 references.

References · 29

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17 more
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Cited by year (2026 to 7 Oct)

Citing papers per year: 2026: 1.

1 paper.

  1. 2026Complete Neural Electronic Initialization Accelerates Materials DFTcited by 0