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Quantum critical benchmark for density functional theory

Chemical Physics 2014-08-12 v1 Atomic Physics Quantum Physics

Abstract

Two electrons at the threshold of ionization represent a severe test case for electronic structure theory. A pseudospectral method yields a very accurate density of the two-electron ion with nuclear charge close to the critical value. Highly accurate energy components and potentials of Kohn-Sham density functional theory are given, as well as a useful parametrization of the critical density. The challenges for density functional approximations and the strength of correlation are also discussed.

Keywords

Cite

@article{arxiv.1408.2014,
  title  = {Quantum critical benchmark for density functional theory},
  author = {Paul E. Grabowski and Kieron Burke},
  journal= {arXiv preprint arXiv:1408.2014},
  year   = {2014}
}

Comments

7 pages, 4 figures

R2 v1 2026-06-22T05:23:46.428Z