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