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arXiv · 2603.23943

ChargeFlow: Flow-Matching Refinement of Charge-Conditioned Electron Densities

Tri Minh Nguyen·Sherif Abdulkader Tawfik·Truyen Tran·Svetha Venkatesh
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Abstract

Accurate charge densities are central to electronic-structure theory, but computing charge-state-dependent densities with density functional theory remains too expensive for large-scale screening and defect workflows. We present ChargeFlow, a flow-matching refinement model that transforms a charge-conditioned superposition of atomic densities into the corresponding DFT electron density on the native periodic real-space grid using a 3D U-Net velocity field. Trained on 9,502 charged Materials Project-derived calculations and evaluated on an external 1,671-structure benchmark spanning perovskites, charged defects, diamond defects, metal-organic frameworks, and organic crystals, ChargeFlow is not uniformly best on every in-distribution class but is strongest on problems dominated by nonlocal charge redistribution and charge-state extrapolation, improving deformation-density error from 3.62% to 3.21% and charge- response cosine similarity from 0.571 to 0.655 relative to a ResNet baseline. The predicted densities remain chemically useful under downstream analysis, yielding successful Bader partitioning on all 1,671 benchmark structures and high-fidelity electrostatic potentials, which positions flow matching as a practical density-refinement strategy for charged materials.

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Tri Minh Nguyen, Sherif Abdulkader Tawfik, Truyen Tran, Svetha Venkatesh. 2026-03-25. ChargeFlow: Flow-Matching Refinement of Charge-Conditioned Electron Densities. https://arxiv.org/abs/2603.23943

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