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Constraint-based analysis of a physics-guided kinetic energy density expansion

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY(2023)

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Abstract
An approach guided by physical consistency in determining the general forms of D-dimensional kinetic energy density functionals (KEDF) has been demonstrated previously, producing an expansion which contains the majority of the known one-point KEDF forms. It has also been shown that any noninteracting KEDF must necessarily have a homogeneity degree of 2 in coordinate scaling, and that the ratio of the collective KED to electron density must approach the ionization energy as r ->infinity$$ r\to \infty $$. This article demonstrates that the scaling condition is already satisfied in the general expansion despite not being conceived with the scaling as a constraint, and that the second condition places a restriction on the expansion terms of the KED. The discussion is extended as well for some known KEDs for comparison.
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Key words
asymptotic constraint, density functional theory, kinetic energy density
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