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 self-consistent 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 self-consistent potentials and densities to compute total energy and forces. The associated numerical methods employed are described in detail and illustrated for selected examples. © 2008 The American Physical Society.

Duke Scholars

Author Michael J Mehl Thomas Lord Department of Mechanical Engineering and Materia ...