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Maximum ionization in restricted and unrestricted Hartree-Fock theory
journal contribution
posted on 2023-06-09, 23:14 authored by Hazel CoxHazel Cox, Michael MelgaardMichael Melgaard, Ville Joonas Johannes SyrjanenIn 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.
Funding
Fundamental studies of Electron Correlation with applications to DFT; G2355; EPSRC-ENGINEERING & PHYSICAL SCIENCES RESEARCH COUNCIL; EPSRC Ref: EP/R
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- Published
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- Published version
Journal
AtomsISSN
2218-2004Publisher
MDPIExternal DOI
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1Volume
9Page range
1-29Article number
a13Department affiliated with
- Chemistry Publications
Full text available
- Yes
Peer reviewed?
- Yes
Legacy Posted Date
2021-03-04First Open Access (FOA) Date
2021-03-04First Compliant Deposit (FCD) Date
2021-03-04Usage metrics
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