Effective ion–ion potentials in warm dense matter

Abstract

The effective ion–ion potential is extracted from first principle simulations and from experimental structure factors for several warm dense matter systems. Results of three different methods are compared for simple elements like hydrogen or beryllium as well as for composite materials like lithium-hydride and hydrogen–helium plasmas. It is shown that iterative techniques based on the pair distribution function are not unique in their solution and direct force-matching from first principle simulations is subject to finite size effects. Moreover, both methods are not able to provide potentials for small distances. These disadvantages can be avoided by using the static structure factor as input, although higher order correlations are only accounted for within the hypernetted chain approximation in this case. Furthermore, we discuss possibilities to use the extracted effective potentials to investigate the dielectric function beyond linear response.