Correlations in Hot Dense Helium

Hot dense helium is studied with first-principles computer simulations. By combining path integral Monte Carlo and density functional molecular dynamics, a large temperature and density interval ranging from 1000 to 1000000 K and 0.4 to 5.4 g/cc becomes accessible to first-principles simulations and the changes in the structure of dense hot fluids can be investigated. The focus of this article are pair correlation functions between nuclei, between electrons, and between electrons and nuclei. The density and temperature dependence of these correlation functions is analyzed in order to describe the structure of the dense fluid helium at extreme conditions.Comment: accepted for publication in Journal of Physics

First Principles Calculations of Shock Compressed Fluid Helium

The properties of hot dense helium at megabar pressures were studied with two first-principles computer simulation techniques, path integral Monte Carlo and density functional molecular dynamics. The simulations predicted that the compressibility of helium is substantially increased by electronic excitations that are present in the hot fluid at thermodynamic equilibrium. A maximum compression ratio of 5.24(4)-fold the initial density was predicted for 360 GPa and 150000 K. This result distinguishes helium from deuterium, for which simulations predicted a maximum compression ratio of 4.3(1). Hugoniot curves for statically precompressed samples are also discussed.Comment: Accepted to publication in Physical Review Letter

Quantum Molecular Dynamics of Partially Ionized Plasmas

We study a partially ionized hydrogen plasma by means of quantum molecular dynamics, which is based on wave packets. We introduce a new model which distinguishes between free and bound electrons. The free electrons are modelled as Gaussian wave packets with fixed width. For the bound states the 1s-wave function of the hydrogen atom is assumed. In our simulations we obtain thermodynamic properties in the equilibrium such as the internal energy and the degree of ionization. The degree of ionization is in good agreement with theoretical predictions. The thermodynamic functions agree well with results from quantum statistics for 10000K < T < 40000K.Comment: 13 pages, Latex with 5 postscript figures, to be published in Phys. Lett.

Path Integral Monte Carlo Simulation of the Low-Density Hydrogen Plasma

Restricted path integral Monte Carlo simulations are used to calculate the equilibrium properties of hydrogen in the density and temperature range of $9.83 \times 10^{-4}\rm \leq \rho \leq 0.153 \rm gcm^{-3}$ and $5000 \leq T \leq 250 000 \rm K$. We test the accuracy of the pair density matrix and analyze the dependence on the system size, on the time step of the path integral and on the type of nodal surface. We calculate the equation of state and compare with other models for hydrogen valid in this regime. Further, we characterize the state of hydrogen and describe the changes from a plasma to an atomic and molecular liquid by analyzing the pair correlation functions and estimating the number of atoms and molecules present.Comment: 12 pages, 21 figures, submitted for Phys. Rev.