Global Plane Waves From Local Gaussians
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Global Plane Waves From Local Gaussians: Periodic Charge Densities in a Blink
arXiv:2601.19966v2 Announce Type: replace-cross Abstract: 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...
Global Plane Waves From Local Gaussians: Periodic Charge Densities in a Blink
arXiv:2601.19966v2 Announce Type: replace-cross Abstract: 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...