Abstract
The ab initio dynamical simulation of liquids containing transition and post-transition metals presents a major technical challenge, because of the need to include d-electrons explicitly. It is shown how recent advances in computer power are making such systems accessible to simulation. Ab initio simulations are presented of the Ag-Se system at three concentrations performed on the massively parallel Cray T3D machine. The simulations are performed on systems of 69 atoms at T = 1350 K, and have a duration of 3 ps, which is enough to ensure statistically reliable results. Results are presented for the partial radial distribution functions and structure factors, which agree closely with experimental data.
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