Journal
THEORETICAL CHEMISTRY ACCOUNTS
Volume 135, Issue 4, Pages -Publisher
SPRINGER
DOI: 10.1007/s00214-016-1850-8
Keywords
Atomic shell structure; Pauli potential; Orbital-free DFT; Atoms
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Funding
- Alexander von Humboldt foundation
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It is shown how to determine the ideal shell radii solely as a function of the nuclear charge. With the help of those ideal shell radii, an approximation to the Pauli potential for atoms in their groundstate can be constructed. The so-called SSB-ideal potential (shell structure-based) yields self-consistent orbital-free electron densities with proper atomic shell structure from Hohenberg-Kohn variational principle.
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