Effective Pair Interactions and Structure in Liquid Noble Metals within Wills-Harrison and Bretonnet-Silbert Models

Recently, for calculating the effective pair interactions in liquid transition metals, we have developed an approach which includes the Wills-Harrison and Bretonnet-Silbert models as limit cases. Here, we apply this approach to noble liquid metals. The dependencies of pair potentials and corresponding MD-simulated pair correlation functions in pure liquid Cu, Ag and Au on the portion of the non-diagonal (with respect to the magnet quantum number) d-d-electron couplings in the metal under consideration are studied. The model provides a good agreement with experimental and ab initio data for pair correlation functions, structure factors and velocity autocorrelation functions.

Lieb–Oxford bound and pair correlation functions for density-functional methods based on the adiabatic-connection fluctuation-dissipation theorem

Compliance with the Lieb–Oxford bound is investigated for density-functional methods based on the ACFD theorem to treat correlation. Correlation pair densities resulting from such methods are compared with highly accurate reference values.