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Approximating the Pauli Potential in Bound Coulomb Systems
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
2016 (English)In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 116, no 16, 1261-1266 p.Article in journal (Refereed) Published
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Abstract [en]

It is shown that the Pauli potential in bound Coulomb systems can in good approximation be composed from the corresponding atomic fragments. This provides a simple and fast procedure how to generate the Pauli potential in bound systems, which is needed to perform an orbital-free density functional calculation. The method is applicable to molecules and solids. (c) 2016 Wiley Periodicals, Inc.

Place, publisher, year, edition, pages
WILEY-BLACKWELL , 2016. Vol. 116, no 16, 1261-1266 p.
Keyword [en]
atomic shell structure; Pauli potential
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-130647DOI: 10.1002/qua.25169ISI: 000379892800007OAI: oai:DiVA.org:liu-130647DiVA: diva2:954264
Note

Funding Agencies|Alexander von Humboldt foundation; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University [2009 00971]

Available from: 2016-08-22 Created: 2016-08-19 Last updated: 2016-08-22

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