Maximum ionization in restricted and unrestricted Hartree-Fock theory

Cox, Hazel, Melgaard, Michael and Syrjanen, Ville J J (2021) Maximum ionization in restricted and unrestricted Hartree-Fock theory. Atoms, 9 (1). a13 1-29. ISSN 2218-2004

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In this paper, we investigate the maximum number of electrons that can be bound to a system of nuclei modelled by Hartree-Fock theory. We consider both the Restricted and Unrestricted Hartree-Fock models. We are taking a non-existence approach (necessary but not sufficient), in other words we are finding an upper bound on the maximum number of electrons. In giving a detailed account of the proof of Lieb’s bound [Theorem 1, Phys. Rev. A 29 (1984), 3018] for the Hartree-Fock models we establish several new auxiliary results, furthermore we propose a condition that, if satisfied, will give an improved upper bound on the maximum number of electrons within the Restricted Hartree-Fock model. For two-electron atoms we show that the latter condition holds.

Item Type: Article
Keywords: ionisation, Anions, Hartree-Fock theory
Schools and Departments: School of Life Sciences > Chemistry
School of Mathematical and Physical Sciences > Mathematics
SWORD Depositor: Mx Elements Account
Depositing User: Mx Elements Account
Date Deposited: 04 Mar 2021 07:52
Last Modified: 28 Feb 2022 12:02

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Project NameSussex Project NumberFunderFunder Ref
Fundamental studies of Electron Correlation with applications to DFTG2355EPSRC-ENGINEERING & PHYSICAL SCIENCES RESEARCH COUNCILEPSRC Ref: EP/R