Computation of interatomic Green functions for transition metals using continued fraction techniques

2014 Interatomic Green functions are computed here for transition metals using a real space technique, namely the recursion method The results for the case of the FCC structure are compared to those derived from band structure calculations using a k-space technique, namely the tetrahedron method. We show here that the agreement between both calculations is as good as for usual intra-atomic Green functions. In this last case, we show that, provided that a sufficient number of exact coefficients are calculated, the densities of states reconstructed by continued fraction techniques are almost indistinguishable from those obtained from band structure calculations. J. Physique 45 (1984) 283-290 FÉVRIER 1984, Classification Physics Abstracts 71.10 71.20 71.25C -71.25F