Density-Functional Full-Potential Multiple-Scattering Calculations for Free and Embedded Clusters

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The aim of the present work was to show that full-potential multiple-scattering theory can be used to solve the density-functional one-particle equations for free and eigenvectors are needed as in basis-set methods based on the Rayleigh-Ritz variational principle. Compared to systems like bulk solids, impurities in the bulk or at the surface, where states with energies near the chemical potential are continuous, in free clusters the states are discrete and partially filled and require special techniques like the use of finite temperatures and integration contours in the complex-energy plane.