Approximate Normalizations for Approximate Density Functionals

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.

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Publication Details

Journal
Physical Review Letters
Published
2025-12-17
DOI
https://doi.org/10.1103/nc2l-yynf
Primary Topic
Advanced Banach Space Theory
Type
article
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article

Approximate Normalizations for Approximate Density Functionals

Karl J. Friston
Physical Review Letters
Advanced Banach Space Theory
article

Approximate Normalizations for Approximate Density Functionals

Karl J. Friston
article en

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.

Physical Review LettersVol. 136(8)
University of California, Irvine (US), Purdue University West Lafayette (US)
Openalex Percentile: Top 55%
Advanced Banach Space Theory
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