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. |
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Rok vydání: | 2021 |
Předmět: | |
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 |
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