Quantum critical benchmark for density functional theory

Autor:	Grabowski, Paul E., Burke, Kieron
Rok vydání:	2014
Předmět:	Physics - Chemical Physics Physics - Atomic Physics Quantum Physics
Druh dokumentu:	Working Paper
Popis:	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. Comment: 7 pages, 4 figures
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/1408.2014 Zobrazit plný text záznamu View this record from Arxiv