Oxford Centre for High Energy Density Science (OxCHEDS)

Abstract:

We calculate the static structure factor of dense multi-component plasmas. Large scale ab initio finite-temperature DFT molecular dynamics simulations are performed in order to cover the region where a consistent quantum treatment for the electrons is inevitable. Especially, the behavior at small wave numbers k can be inferred from the relation to the isothermal compressibility. Alternatively, the static structure factor is obtained by solving the integral equations for the pair correlation functions within the hypernetted chain (HNC) scheme. For this purpose we derive new effective two-particle quantum potentials for the interactions between the charge carriers from the full two-particle Slater sum by accounting for bound states. Comparison to the ab initio molecular dynamics simulations enables us to determine the short-range behavior of the effective electron-ion quantum potentials. Results for the static structure factor are presented for beryllium plasmas at solid density and at threefold compression. © 2009 Elsevier B.V.