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Average Local Ionization Energies in the Hartree−Fock and Kohn−Sham Theories

✍ Scribed by Bulat, Felipe A.; Levy, Mel; Politzer, Peter


Book ID
119957487
Publisher
American Chemical Society
Year
2009
Tongue
English
Weight
624 KB
Volume
113
Category
Article
ISSN
1089-5639

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We investigated whether an average local ionization energy defined within the framework of Hartree᎐Fock theory is physically meaningful in Kohn᎐Sham density functional theory, in view of the uncertainty in relating the latter orbital energies to electronic ionization energies. In a preliminary study