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A Simple Approximation for the Pauli Potential Yielding Self-Consistent Electron Densities Exhibiting Proper Atomic Shell Structure
Linköping University, Department of Physics, Chemistry and Biology. Linköping University, Faculty of Science & Engineering.
2015 (English)In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 115, no 23, 1629-1634 p.Article in journal (Refereed) Published
Abstract [en]

A simple approximation for the Pauli potential for the groundstate of atomic systems is given, which in connection with Hohenberg-Kohn variational procedure yields self-consistent electron densities exhibiting proper atomic shell structure. (C) 2015 Wiley Periodicals, Inc.

Place, publisher, year, edition, pages
WILEY-BLACKWELL , 2015. Vol. 115, no 23, 1629-1634 p.
Keyword [en]
orbital-free density-functional theory; atomic shell structure; self-consistent electron densities; Pauli potential; shell structure-based functionals
National Category
Chemical Sciences
URN: urn:nbn:se:liu:diva-123123DOI: 10.1002/qua.24986ISI: 000363880700001OAI: diva2:877746

Funding Agencies|Alexander von Humboldt Foundation

Available from: 2015-12-07 Created: 2015-12-04 Last updated: 2015-12-07

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Department of Physics, Chemistry and BiologyFaculty of Science & Engineering
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