The exchange and self-interaction corrections in the Thomas-Fermi calculation of diamagnetic susceptibilities for ions

Abstract

The exchange and self-interaction corrections are studied for the Thomas-Fermi model. Diamagnetic susceptibilities are calculated for various ions and the results are compared with SCF values and with experimental data. In addition, a Z-variation is introduced through an energy criterion. The analysis of numerical results shows an improvement when Z is varied

Energy Density Functional Theory of Many-Electron Systems

“…This function obeys tri vially the boundary condition at the origin, Kesarwani and Varshni (1981 b) have shown that the lower-bound variational principle leads to G2 == (G[<P2])opt = -0.6812755 for a = 0.11432 and b = 1.1455. An alternative approach has been suggested by Anderson et al(1968) who define a new functional (5.3 -73) and assume that the optimum value of the J-th functional for the trial function <p( x) provides the best approximation to the exact Thomas-Fermi screening function X(x), Anderson et al (1968) and Anderson and Arthurs (1981) This trial function has been generalized by Anderson and Arthurs (1981), Wu (1982) (see also Donnamaria et al(1983), Glossman et al(1985), Burrows and Perks (1981), and Burrows and Core (1984)) so as to obtain the best complementary -Yariational -principle inequalities (5.3-63). One may concl ude from this result that <P2 (x) provides a more accurate lower-bound to the exact Thomas-Fermi energy than <PI (x).…”