APPLICATION OF FAST SELF-CONSISTENT CLUSTER CALCULATIONS FOR LARGE SYSTEMS TO THE ELECTRONIC-STRUCTURE OF SOLIDS

Using the multiscattering approach the electron Green's functions of clusters of atoms approximating extended solids are calculated in r space. Exploiting the point symmetries of the system and separating the Green's function into structure- and energy-dependent parts allows calculations for clusters consisting of up to 200 atoms. In these self-consistent calculations the influence of the cluster size on the local densities of states is discussed and the results are compared to those of bandstructure work. As examples the authors discuss the systems BCC Nb the rocksalt structure compound YS and, as a representative for a complex structure, the compound Th4H 15. The results are applied to the calculation of superconducting transition temperatures.