Does the derivative of the energy density functional provide a proper quantitative formulation of electronegativity?
Tamas Gal

TL;DR
This paper argues that the derivative of the energy density functional is not a valid measure of local electronegativity, despite its constant value in ground-state equilibrium systems.
Contribution
It critically evaluates the derivative of the energy density functional and demonstrates its inadequacy as a local electronegativity measure.
Findings
Derivative does not provide a valid local electronegativity measure
Constant value in ground-state systems is not sufficient for validity
Highlights limitations of energy density functional derivatives
Abstract
It is pointed out that the derivative of the energy density functional does not provide a valid local electronegativity measure, in spite of its appealing property of becoming constant for ground-state equilibrium systems.
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Taxonomy
TopicsAdvanced Physical and Chemical Molecular Interactions · Molecular Junctions and Nanostructures · Machine Learning in Materials Science
