Metadensity functionals are regularized by matching pair structures from metadirect differentiation and test-particle routes to enable first-principles access to bulk correlations in classical fluids.
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Collins' conjecture underlying i-DMFT holds for bond-breaking with intra-pair electron redistribution but breaks for heterolytic dissociation and excited states, limiting reliable use to narrow cases.
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Metadensity functional learning for classical fluids: Regularizing with pair correlations
Metadensity functionals are regularized by matching pair structures from metadirect differentiation and test-particle routes to enable first-principles access to bulk correlations in classical fluids.
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Capturing electron correlation at mean-field cost: Assessment of i-DMFT and the underlying correlation conjecture
Collins' conjecture underlying i-DMFT holds for bond-breaking with intra-pair electron redistribution but breaks for heterolytic dissociation and excited states, limiting reliable use to narrow cases.