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Ubiquitous Negative Electron Densities Discredit Smooth Energy Interpolation in Density Functional Theory

Michelle Richer1,2,3, Marco Martínez González3, Gabriela Sanchez-Diaz3

  • 1Department of Mathematics and Statistics, University of Ottawa, 75 Laurier Avenue East, Ottawa, Ontario K1N 6N5, Canada.

The Journal of Physical Chemistry Letters
|April 8, 2026
PubMed
Abstract

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