AI RESEARCH
ChargeFlow: Flow-Matching Refinement of Charge-Conditioned Electron Densities
arXiv CS.LG
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ArXi:2603.23943v1 Announce Type: cross 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.