A neural-network DFT functional trained with automatic differentiation enforces the exact relation between exchange-correlation energy and potential, improving 1D two-electron calculations including dissociation.
Jacob’s ladder of density functional approximations for the exchange-correlation energy,
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Machine Learning the Physical Non-Local Exchange-Correlation Functional of Density-Functional Theory
A neural-network DFT functional trained with automatic differentiation enforces the exact relation between exchange-correlation energy and potential, improving 1D two-electron calculations including dissociation.