Pair-distribution functions of two-temperature two-mass systems: comparison of molecular dynamics, classical-map hypernetted chain, quantum Monte Carlo, and Kohn-Sham calculations for dense hydrogen

Phys Rev E Stat Nonlin Soft Matter Phys. 2008 Feb;77(2 Pt 2):026401. doi: 10.1103/PhysRevE.77.026401. Epub 2008 Feb 1.


Two-temperature, two-mass quasiequilibrium plasmas may occur in electron-ion plasmas, nuclear-matter, as well as in electron-hole condensed-matter systems. Dense two-temperature hydrogen plasmas straddle the difficult partially degenerate regime of electron densities and temperatures which are important in astrophysics, in inertial-confinement fusion research, and other areas of warm dense-matter physics. Results from quantum Monte Carlo (QMC) are used to benchmark the procedures used in classical molecular-dynamics simulations and hypernetted chain (HNC) and classical-map HNC (CHNC) methods to derive electron-electron and electron-proton pair-distribution functions. Where QMC is not available, we used Kohn-Sham results as the reference calculation. Then, nonequilibrium molecular dynamics for two-temperature, two-mass plasmas are used to obtain pair distribution functions without specifying the interspecies cross temperature. Using these results, the correct HNC and CHNC procedures for the evaluation of pair-distribution functions in two-temperature two-mass two-component charged fluids are established and results for a mass ratio of 1:5, typical of electron-hole fluids, are presented.