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 × 1029m−3 (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].