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Reinvestigation of ...
Reinvestigation of the ideal atomic shell structure and its application in orbital-free density functional theory
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- Finzel, Kati (author)
- Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten
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(creator_code:org_t)
- 2016-03-16
- 2016
- English.
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In: Theoretical Chemistry accounts. - : SPRINGER. - 1432-881X .- 1432-2234. ; 135:4, s. 87-
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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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.
Subject headings
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Keyword
- Atomic shell structure; Pauli potential; Orbital-free DFT; Atoms
Publication and Content Type
- ref (subject category)
- art (subject category)
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