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  • Letter

Neural density functionals: Local learning and pair-correlation matching

Florian Sammüller* and Matthias Schmidt†

  • *Contact author: Florian.Sammueller@uni-bayreuth.de
  • †Contact author: Matthias.Schmidt@uni-bayreuth.de

Phys. Rev. E 110, L032601 – Published 12 September, 2024

DOI: https://doi.org/10.1103/PhysRevE.110.L032601

Abstract

Recently, Dijkman et al. [arXiv:2403.15007] proposed training classical neural density functionals via bulk pair-correlation matching. We show their method to be an efficient regularizer for neural functionals based on local learning of inhomogeneous one-body direct correlations [Sammüller et al., Proc. Natl. Acad. Sci. USA 120, e2312484120 (2023)]. While Dijkman et al. demonstrated pair-correlation matching of a global neural free-energy functional, we argue in favor of local one-body learning for flexible neural modeling of the full Mermin-Evans density-functional map. Using spatial localization gives access to accurate neural free-energy functionals, including convolutional neural networks, that transcend the training box.

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