Energy is not a convex function of particle number for r-k interparticle potentials with k > log34.
J Chem Phys
; 160(4)2024 Jan 28.
Article
em En
| MEDLINE
| ID: mdl-38275194
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 proof of convexity will be very difficult. The bound on k is postulated to be tight. An apparent signature of non-convex behavior is that the Dyson orbital corresponding to the lowest-energy mode of electron attachment has a vanishingly small amplitude.
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Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
J Chem Phys
Ano de publicação:
2024
Tipo de documento:
Article
País de afiliação:
Canadá
País de publicação:
Estados Unidos