A self-consistent atomic deformation method for application density functional theory

We describe a method for applying density functional theory called self-consistent atomic deformation (SCAD) which expresses the total electronic density as a sum over atomic-like densities. The atomic-like densities are determined self-consistently from the solutions of separate Schrödinger's equations, one for each non-equivalent site. The corresponding potentials are determined from a variational treatment of the total energy, which includes terms to account for kinetic energy due to overlapping densities from separate atomic sites. Our previous applications of SCAD were limited to l_max=4 in the spherical harmonic expansions of site potentials and basis functions for solving the Schrödinger's equations. In addition, the radial components of basis functions were taken from tabulated Slater functions for free atoms. Recently we have removed these constraints and are now able to demonstrate that the decomposition of charge and moments of charge among sites is governed by the energy density functionals and not by the choice of basis functions.