ArticleThe journal of physical chemistry. A2025
Systematic Study of Hard-Wall Confinement-Induced Effects on Atomic Electronic Structure.
Article in The journal of physical chemistry. A, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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Who cites it
1 citing paper in PubMed.
- OpenOrbitalOptimizer─A Reusable Open Source Library for Self-Consistent Field Calculations.The journal of physical chemistry. A · 2025Article
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2 authors.
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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 employing the Perdew-Wang (PW92) functional, the generalized-gradient approximation (GGA) employing the Perdew-Burke-Ernzerhof (PBE) functional, and the
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