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Approximate normalizations for approximate density functionals

Chemical Physics 2026-03-13 v2 Quantum Physics

Abstract

It seems self-evident that a density functional calculation should be normalized to the number of electrons in the system. We present multiple examples where the accuracy of the approximate energy is improved (sometimes greatly) by violating this basic principle. In one dimension, we explicitly derive the appropriate correction to the normalization. Beyond one dimension, Weyl asymptotics for energy levels yield these corrections for any cavity. We include examples with Coulomb potentials and the exchange energy of atoms to illustrate relevance to realistic calculations.

Keywords

Cite

@article{arxiv.2504.03845,
  title  = {Approximate normalizations for approximate density functionals},
  author = {Adam Clay and Kiril Datchev and Wenlan Miao and Adam Wasserman and Kimberly J. Daas and Kieron Burke},
  journal= {arXiv preprint arXiv:2504.03845},
  year   = {2026}
}

Comments

7 Pages + 11 SI, 5 Figures + 3 SI, data at https://zenodo.org/records/18603914