Kohn-Sham radial wave function

The Slater—Condon integrals Ft(ff), Ft(fd), and Gj-(fd), which represent the static electron correlation within the 4f" and 4f 15d1 configurations. They are obtained from the radial wave functions R, of the 4f and 5d Kohn—Sham orbitals of the lanthanide ions.23,31... 

In eq. (23), Fq is the average potential in the interstitial region of space. In eq. (24), f(fis) and g(Uj) denote the small and large components of the electron wave function at the sphere radius a, respectively, which depend on E. They are obtained by solving the radial Kohn-Sham-Dirac equations for a given E,... 

We have anployed the parametrized DFTB method of Porezag et al. [33,34]. The approximate DFTB method is based on the density-functional theory of Hohenberg and Kohn in the formulation of Kohn and Sham [43,44]. In this method, the single particle wave functions l (r) of the Kohn-Sham equations are expanded in a set of atomic-like basis functions < > , with m being a compound index that describes the atom on which the function is centered, the angular dependence of the function, as well as its radial dependence. These functions are obtained from self-consistent density functional calculations on the isolated atoms employing a large set of Slater-type basis functions. The effective Kohn-Sham potential Feff(r) is approximated as a simple superposition of the potentials of the neutral atoms... 

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