DeepHartree is a Poisson-coupled E(3)-equivariant neural field that predicts consistent real-space densities and Hartree potentials to accelerate LCAO DFT with near-linear scaling and zero-shot transfer to larger systems.
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DeepHartree: A Poisson-Coupled Neural Field for Scalable Density Functional Theory
DeepHartree is a Poisson-coupled E(3)-equivariant neural field that predicts consistent real-space densities and Hartree potentials to accelerate LCAO DFT with near-linear scaling and zero-shot transfer to larger systems.