Journal
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Volume 116, Issue 16, Pages 1261-1266Publisher
WILEY
DOI: 10.1002/qua.25169
Keywords
atomic shell structure; Pauli potential
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Funding
- Alexander von Humboldt foundation
- Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University [2009 00971]
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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.
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