Title
Exchange energy density definitions from the optimized exchange-force, exemplified for non-relativistic Ne- and Ar-like atomic ions in the limit of large nuclear charge Exchange energy density definitions from the optimized exchange-force, exemplified for non-relativistic Ne- and Ar-like atomic ions in the limit of large nuclear charge
Author
Faculty/Department
Faculty of Sciences. Chemistry
Faculty of Sciences. Physics
Publication type
article
Publication
Basel ,
Subject
Mathematics
Physics
Chemistry
Source (journal)
Journal of mathematical chemistry. - Basel
Volume/pages
49(2011) :2 , p. 335-341
ISSN
0259-9791
ISI
000286469700003
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
An alternative exchange energy density (eed) in DFT is first proposed, depending on the optimized exchange force (OEF). It is evaluated using a numerical form of OEF for the non-relativistic Ne-like atomic ion series for atomic number Z = 92. Comparison is made with the Dirac form of eed available analytically. Related results are also presented for Ar-like atomic ions.
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