Abstract
B-splines basis is employed in KLI-OEP scheme with self-interaction correction to calculate the total energies, orbital wave functions, and other electronic potentials for a series of atoms from h (Z = 1) to Sr (Z = 38). The non-relativistic single-particle Kohn-Sham (KS) equation issolved in the B-splines basis in a self-consistent manner. BothCerpeley-Alder (CA) and Vosko-Wilk-Nusair (VWN) exchange-correlation potentials of homogeneous electron gases are used. In addition, we have also performed calculations for various relativistic effects such as P4 kinetic energy, Darwin term corrections, and also spin-orbit splittings by perturbation treatment. Interconfigurational energies of the first rowtranstion metal atoms are also obtained. B-splines based codes in C programming language are devoloped and applied to a series of atoms for self-consistent-field calculations in KLI-OEP scheme. Both the non-relativistic and relativistically corrected results are compared with the experimental data and other calculations. The efficient calculations and accurate results illustrate the fesability of the B-splines application toKLI-OEP scheme.