The aim of this work is the investigation of the statistical properties of local electric fields in an ion-electron two component plasmas for coupled conditions. The stochastic fields at a charged or at a neutral point in plasmas involve both slow and fast fluctuation characteristics. The statistical study of these local fields based on a direct time average is done for the first time. For warm and dense plasma conditions, typically $N_{e}\approx 10^{18}cm^{-3}$, $% T_{e}\approx 1eV$, well controlled molecular dynamics (MD) simulations of neutral hydrogen, protons and electrons have been carried out. Relying on these \textit{ab initio} MD calculations this work focuses on an analysis of the concepts of statistically independent slow and fast local field components, based on the consideration of a time averaged electric field. Large differences are found between the results of these MD simulations and corresponding standard results based on static screened fields. The effects discussed are of importance for physical phenomena connected with stochastic electric field fluctuations, e.g., for spectral line broadening in dense plasmas.
We combine ab initio path integral Monte Carlo (PIMC) simulations with fixed ion configurations from density functional theory molecular dynamics (DFT-MD) simulations to solve the electronic problem for hydrogen under warm dense matter conditions [M.Böhme et. al. Phys.Rev.Lett.(in print)]. The problem of path collapse due to the Coulomb attraction is avoided by utilizing the pair approximation, which is compared against the simpler Kelbg pair-potential. We find very favourable convergence behaviour towards the former. Since we do not impose any nodal restrictions, our PIMC simulations are affl…
Megabar (1 Mbar = 100 GPa) laser shocks on precompressed samples allow reaching unprecedented high densities and moderately high 10000-100000K temperatures. We describe here a complete analysis framework for the velocimetry (VISAR) and pyrometry (SOP) data produced in these experiments. Since the precompression increases the initial density of both the sample of interest and the quartz reference for pressure-density, reflectivity and temperature measurements, we describe analytical corrections based on available experimental data on warm dense silica and density-functional-theory based molecul…
We study the thermophysical properties of warm dense hydrogen using quantum molecular dynamics simulations. New results are presented for the pair distribution functions, the equation of state, the Hugoniot curve, and the reflectivity. We compare with available experimental data and predictions of the chemical picture. Especially, we discuss the nonmetal-to-metal transition which occurs at about 40 GPa in the dense fluid.
We demonstrate the abilities of elastic x-ray scattering to yield information on dense matter with multiple ion species and on the microscopic mixing in dense materials. Based on partial structure factors from ab initio simulations, a novel approach for the elastic scattering feature is applied to dense hydrogen-beryllium and hydrogen-helium mixtures. The scattering signal differs significantly between single species, real microscopic mixtures, and two separate fluids in the scattering volume.
A new variational principle for optimizing thermal density matrices is introduced. As a first application, the variational many body density matrix is written as a determinant of one body density matrices, which are approximated by Gaussians with the mean, width and amplitude as variational parameters. The method is illustrated for the particle in an external field problem, the hydrogen molecule and dense hydrogen where the molecular, the dissociated and the plasma regime are described. Structural and thermodynamic properties (energy, equation of state and shock Hugoniot) are presented.
The transition of a warm dense fluid hydrogen from insulator to a conducting state at pressures of the order of 20-300 GPa and temperatures of 1000-5000 K has been the subject of active scientific research over the past few decades. The use of various experimental methods has not yet led to obtaining reliable consistent results, and despite numerous attempts, theoretical methods have not yet been able to explain the existing discrepancies, as well as the microscopic nature of the mechanism for the transition of hydrogen fluid to a conducting state. In this work, we have discovered a key mechan…
A new formulation of the Kubo-Greenwood conductivity for average atom models is given. The new formulation improves upon previous by explicitly including the ionic-structure factor. Calculations based on this new expression lead to much improved agreement with ab initio results for DC conductivity of warm dense hydrogen and beryllium, and for thermal conductivity of hydrogen. We also give and test a slightly modified Ziman-Evans formula for the resistivity that includes a non-free electron density of states, thus removing an ambiguity in the original Ziman-Evans formula. Again results based on…
Van-der-Waals exchange-correlation functionals and their high pressure and warm dense matter applications
Helmholtz-Zentrum Dresden-Rossendorf e.V. (HZDR)（德累斯顿-罗森多夫亥姆霍兹中心）；Michigan State University（密歇根州立大学）；University of Iowa（爱荷华大学）；Center for Advanced Systems Understanding (CASUS)（高级系统理解中心）
The dynamic electron-ion collisions play an important rolein determining the static and transport properties of warmdense matter (WDM). Electron force field (eFF) method is applied to study the ionic transport properties of warm densehydrogen. Compared with the results from quantum moleculardynamics and orbital-free molecular dynamics, the ionicdiffusions are largely reduced by involving the dynamic collisions of electrons and ions. This physics is verified by quantum Langevin molecular dynamics (QLMD) simulations, which includes electron-ion collisions induced friction(EI-CIF) into the dynami…
A study of the line shapes of hydrogen Balmer series lines in RF generated low pressure H2/He plasmas produced results suggesting a catalytic process between helium and hydrogen species results in the generation of 'hot' (ca. 28 eV) atomic hydrogen. Even far from the electrodes 'hot' atomic hydrogen was predominant in H2/He plasmas. Line shapes, relative line areas of cold and hot atomic hydrogen (hot/cold>2.5), were very similar for areas between the electrodes and far from the electrodes for these plasmas. In contrast, in H2/Xe only 'warm' (<5 eV) hydrogen (warm/cold<1.0) was found between t…
Wave packet molecular dynamics (WPMD) has recently received a lot of attention as a computationally fast tool to study dynamical processes in warm dense matter beyond the Born-Oppenheimer approximation. These techniques, typically, employ many approximations to achieve computational efficiency while implementing semi-empirical scaling parameters to retain accuracy. We investigate three of the main approximations ubiquitous to WPMD: a restricted basis set, approximations to exchange, and the lack of correlation. We examine each of these approximations in atomic and molecular hydrogen in additio…
In Starrett and Saumon [Phys. Rev. E 87, 013104 (2013)] a model for the calculation of electronic and ionic structures of warm and hot dense matter was described and validated. In that model the electronic structure of one "atom" in a plasma is determined using a density functional theory based average-atom (AA) model, and the ionic structure is determined by coupling the AA model to integral equations governing the fluid structure. That model was for plasmas with one nuclear species only. Here we extend it to treat plasmas with many nuclear species, i.e. mixtures, and apply it to a carbon-hyd…
A scheme for analyzing Thomson scattering of x-rays by warm dense matter, based on the average-atom model, is developed. Emphasis is given to x-ray scattering by bound electrons. Contributions to the scattered x-ray spectrum from elastic scattering by electrons moving with the ions and from inelastic scattering by free and bound electrons are evaluated using parameters (chemical potential, average ionic charge, free electron density, bound and continuum wave functions, and occupation numbers) taken from the average-atom model. The resulting scheme provides a relatively simple diagnostic for us…
Pulse pile-up in pulse-height energy analyzers increases when the incident rate of pulses increases relative to the inverse of the dead time per pulse of the detection system. Changes in the observed energy distributions with incident rate and detector-electronics-formed pulse shape then occur. We focus on weak high energy tails in X-ray spectra, important for measurements on partially ionized, warm, pure-hydrogen plasma. A first-principles two-photon pulse-pile-up model is derived specific to trapezoidal-shaped pulses; quantitative agreement is found between the measurements and the model pre…
Balmer spectra are investigated which are obtained from hydrogen droplets irradiated by ultra-short intense laser pulses. A unified quantum statistical description of bremsstrahlung, the Stark broadening and the van der Waals profile of hydrogen spectral lines is used, which allows to include many-particle effects. Analyzing the line profiles, a low ionization degree of a dense plasma is inferred, where the main contribution to the spectral line shape originates from the interaction with the neutral components. Effective temperatures and densities of the radiating microplasma are deduced. A dy…
