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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 (författare)
- Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten
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(creator_code:org_t)
- 2016-03-16
- 2016
- Engelska.
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Ingår i: Theoretical Chemistry accounts. - : SPRINGER. - 1432-881X .- 1432-2234. ; 135:4, s. 87-
- Relaterad länk:
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https://urn.kb.se/re...
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visa fler...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Nyckelord
- Atomic shell structure; Pauli potential; Orbital-free DFT; Atoms
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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