Self-consistent atomic deformation method for application of density functional theory

We describe a computational method based on density functional theory in which the total electronic density is expressed as a sum over “atomic” densities or densities localized at atomic sites. The atomic densities are determined self-consistently from a variational treatment of the total energy, which includes terms to account for kinetic energy due to the overlapping densities from separate atomic sites. We call this method selfconsistent atomic deformation. The self-consistent procedure involves formulation and calculation of a potential for each atomic site, solving a one-electron Schrödinger’s equation for each site and using these selfconsistent potentials and densities to compute total energy and forces. The associated numerical methods employed are described in detail and illustrated for selected examples.