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
Faculty of Sciences. Chemistry
Faculty of Sciences. Physics
Journal of mathematical chemistry. - Basel
, p. 335-341
University of Antwerp
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.