Multiple-scattering theory wave function calculations

Both formal analysis and computational developments associated with DFT can be carried over intact to nDFT. For example, the exact two-particle ground-state density, no(x), can be determined through a constrained search [34] for that many-particle, properly symmetrized or antisymmetrized wave function, with symmetry imposed with respect to ordinary particles, which yields n0 and also minimizes the many-particle energy, T + Vpp, where Vpp denotes the interparticle interaction in two-particle space. Essentially any method developed within a single-particle application of DFT for the study of electronic structure can, with appropriate technical modifications, be extended to two-, or rc-particle states. The use of multiple-scattering theory to calculate fully correlated two-particle densities in solids will be given in a future publication. 

That final state scattering is of importance has been shown by Liebsch (53) and Liebsch and Plummer (54) who have performed calculations for a model system consisting of a localised s-type adsorbate orbital on a simple cubic substrate. The appropriate Bloch character of the final state wave function is taken into account within a multiple scattering theory such as has been applied in LEED calculations. 

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