Systematic Study of Hard-Wall Confinement-Induced Effects on Atomic Electronic Structure.

ABSTRACT: We point out that although a litany of studies have been published on atoms in hard-wall confinement, they have either not been systematic, having only looked at select atoms and/or select electron configurations, or they have not used robust numerical methods. To remedy the situation, we perform in this work a methodical study of atoms in hard-wall confinement with the HelFEM program, which employs the finite element method that trivially implements the hard-wall potential, guarantees variational results, and allows for easily finding the numerically exact solution. Our fully numerical calculations are based on nonrelativistic density functional theory and spherically averaged densities. We consider three levels of density functional approximations: the local density approximation employi

SUBMITTER: Astrom H 

PROVIDER: S-EPMC11931545 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature