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Deep learning and density-functional theory

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Figure

FIG. 1. A graphical representation that outlines the objectives of this report. In a. and b
FIG. 2. Computed charge densities (3D surfaces) and random external potential energy surfaces (2D surfaces) for typical configurations of systems with 1, 2, 3, and 10 electrons.
FIG. 3. True minus predicted (in mHa / a 2 0 / electron) versus true (Ha) for various models with the RND potentials
FIG. 4. Examples of the RND potentials, true charge densi- densi-ties (ρ true ), predicted charge densities (ρ predicted ), and  differ-ences between the true and predicted charge densities (∆ρ).
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