Wave Packet Molecular Dynamics Simulations of Hydrogen Near the Transition to a Metallic Fluid

Recent multiple-shock experiments of hydrogen at very high pressures show a transition from nonconducting to metallic behaviour at about 140 GPa and a temperature of approximately 3000 K [1]. We simulate hydrogen at various densities and temperatures in the region of this transition. As a theoretical tool we employ "Wave Packet Molecular Dynamics" simulations. This method was originally used by Heller for a description of the scattering of composite particles like simple atoms and molecules [2]; later it was applied to Coulomb systems by Klakow et al. [3]. From the simulations we can extract for example energies, pressure, structure information like pair-correlations and auto-correlation functions of current and velocity as well as the resulting transport coefficients. In this work we show the equation of state and proton-proton pair correlation functions for a constant electron number-density n = 2.016 * 10 m (rs = 2). We compare our results with other theoretical approaches: Path Integral Monte Carlo simulations of Magro et al. [5], Tight Binding Molecular Dynamics calculations of Lenosky et al. [7], and analytical approaches via dissociation model by Nagel et al. [8] and the linear mixing model by Ross [9].