Ht. Jeng et Cs. Hsue, APPLICATIONS OF B-SPLINES TO THE LOCAL-DENSITY FUNCTIONAL CALCULATIONS FOR ATOMS FROM H TO CA, Zhongguo wuli xuekan, 35(3), 1997, pp. 215-242
B-splines is employed to solve the Kohn-Sham equations of the local de
nsity functional theory for atoms from H to Ca in a variational self-c
onsistent field procedure. The local-density-approximation (LDA), loca
l-spin-density-approximation (LSD), and self-interact ion-correction l
ocal-spin-density-approximation (SIC-LSD) schemes have all been consid
ered and comparisons of the results are presented. Both the Gunnarsson
-Lundqvist (GL) and Ceperley-Alder (CA) exchange-correlation energies
are used. We have tried to achieve high accuracy in the numerical proc
edure. Comparisons of the energies show that the results of SIC-LSD ar
e more accurate while LDA and LSD are more efficient. The results are
in agreement with published results. The expectation values of differe
nt powers of r for each orbital which depends on the detailed behavior
of the wave functions of the atoms are given. Additional corrections
including relativistic effects, the reduced mass effects and the finit
e nuclear size corrections are also considered. The calculated results
including these corrections are presented and compared with experimen
tal data and other theoretical calculations. The comparison illustrate
s the ability of the B-spline applications to the density functional t
heory to be an efficient method and yet is capable of arriving at accu
rate results which can compete with results of sophisticated methods.
As an additional test of the method, we have calculated the oscillator
strengths of the 3s-3p and 4s-4p transition of the alkali iso-electro
n atoms: Na, Mg+ and K, Ca+. Compared with available experimental resu
lts, our results are among the best published theoretical values so fa
r.