pith. sign in

arxiv: 1408.2014 · v1 · pith:6FEGOU6Knew · submitted 2014-08-09 · ⚛️ physics.chem-ph · physics.atom-ph· quant-ph

Quantum critical benchmark for density functional theory

classification ⚛️ physics.chem-ph physics.atom-phquant-ph
keywords densitycriticalfunctionaltheoryaccurateapproximationsbenchmarkcase
0
0 comments X
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.

This paper has not been read by Pith yet.

discussion (0)

Sign in with ORCID, Apple, or X to comment. Anyone can read and Pith papers without signing in.