Abstract
The semi-orthogonal and fully orthogonal orbitals for overlapping subsystems A and B are constructed using the Harriman construction and its modification, assuring the inter-subsystem orthogonality. The orbital sets for subsystems include: the internally (intra-subsystem) and externally (inter-subsystem) semi-orthogonal equidensity orbitals, constructed via the equal partitioning of the subsystem densities ρA and ρB into orbital densities, and the fully (internally and externally) orthogonal orbitals conserving the subsystem densities. The two sets of the equidensity orbitals of AB as a whole, obtained via the equal division of the overall, ρ=ρA+ρB, and overlap, nAB=(ρAρB)1/2, densities are also discussed. The constrained search construction involving the orbitals conserving the subsystem densities is used to define the density functional for the nonadditive kinetic energy of the Kohn–Sham theory for subsystems.
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