Improved Kelbg Potentials for Z > 1 $$ Z>1 $$ and Application to Carbon Plasmas

Abstract

In this work, we present a general form for the electron-ion diffractive potential derived from the quantum pair density matrix and fit to the improved Kelbg potential for atomic numbers up to $Z=54$. We apply classical molecular dynamics using the improved Kelbg potential for carbon with various forms of the Pauli potential to compute internal energies and pressures for hot, dense plasma conditions. Our results are compared to an equation of state model based on path integral Monte Carlo and density functional theory simulations to examine the extent to which the improved Kelbg potential reproduces the internal energy and pressure of carbon plasmas. The regions of validity for carbon agree generally with those derived previously for hydrogen once pressure ionization effects are incorporated. Based on our carbon results and previously published hydrogen studies, we discuss the general applicability and limitations of these potentials for equation of state studies in warm dense matter and high energy density plasmas.