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Reinvestigation of the ideal atomic shell structure and its application in orbital-free density functional theory
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
2016 (English)In: Theoretical Chemistry accounts, ISSN 1432-881X, E-ISSN 1432-2234, Vol. 135, no 4, 87- p.Article in journal (Refereed) Published
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Abstract [en]

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.

Place, publisher, year, edition, pages
SPRINGER , 2016. Vol. 135, no 4, 87- p.
Keyword [en]
Atomic shell structure; Pauli potential; Orbital-free DFT; Atoms
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:liu:diva-127271DOI: 10.1007/s00214-016-1850-8ISI: 000372751800002OAI: oai:DiVA.org:liu-127271DiVA: diva2:921609
Note

Funding Agencies|Alexander von Humboldt foundation

Available from: 2016-04-20 Created: 2016-04-19 Last updated: 2016-04-20

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