Exact expressions for the height of the interatomic step in the exchange-correlation potential from the derivative discontinuity of the energy

Autor:	Hodgson, M. J. P.
Rok vydání:	2021
Předmět:	Condensed Matter - Materials Science Condensed Matter - Other Condensed Matter
Zdroj:	Phys. Rev. A 104, 032803 (2021)
Druh dokumentu:	Working Paper
DOI:	10.1103/PhysRevA.104.032803
Popis:	Popular approximations to the exchange-correlation (xc) energy of density functional theory do not yield the spatial `step' structures in the exact xc potential which are necessary to describe dissociation and electron excitation with the Kohn-Sham (KS) system. Via the discontinuity in the derivative of the xc energy as a function of electron number I derive exact analytic expressions in terms of the KS single-particle energies for the height of the step in the xc potential between a variety of open- and closed-shell atoms within stretched molecules. Comment: 8 pages, 8 figures
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/2104.04588 Zobrazit plný text záznamu View this record from Arxiv