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Energy is not a convex function of particle number...
Journal article

Energy is not a convex function of particle number for r−k interparticle potentials with k > log34

Abstract

The energy of a many-particle system is not convex with respect to particle number for r-k interparticle repulsion potentials if k > log34 ≈ 1.262. With such potentials, some finite electronic systems have ionization potentials that are less than the electron affinity: they have negative band gap (chemical hardness). Although the energy may be a convex function of the number of electrons (for which k = 1), it suggests that finding an analytic …

Authors

Ayers PW

Journal

The Journal of Chemical Physics, Vol. 160, No. 4,

Publisher

AIP Publishing

Publication Date

January 28, 2024

DOI

10.1063/5.0179137

ISSN

0021-9606