Quantum critical benchmark for density functional theory
classification
⚛️ physics.chem-ph
physics.atom-phquant-ph
keywords
densitycriticalfunctionaltheoryaccurateapproximationsbenchmarkcase
read the original 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.
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