We describe a method of computing electronic transport coefficients in liquid and amorphous metals by numerical evaluation of the Kubo formula for a cluster of a few hundred atoms. s and d states are treated equally, and no assumptions need be made about the number of carriers per atom. Finite size and shape effects, and other computational aspects, are examined. The method is applied to liquid La. The calculated (measured) values are 151 μΩ∙cm (135 μΩ∙cm) for the resistivity, and −7 ± 1 μV/K (−7.5 μV/K) for the thermoelectric power. The relative contributions of s and d states to electronic transport are computed, and we find the d states to be dominant.
Electronic transport coefficients fromab initiosimulations and application to dense liquid hydrogen
