Abstract
The linear combination of atomic orbitals method is applied to clusters of 365 atoms, which are constructed to model the pair distribution functions of liquid and amorphous Fe. From these models the authors compute densities of states, spectral functions and electrical conductivities. Densities of states are quite similar in both models. Some evidence of residual E-k dispersion relations is found in the peaks of the spectral functions, but no evidence is found for any negatively sloped portion of the E-k curve. Although s states are found to be more mobile than d states, the conductivity is dominated by d states because of their much greater density.