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.
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