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Dense plasma environment affects the electronic structure of ions via variations of the microscopic electrical fields, also known as plasma screening. This effect can be either estimated by simplified analytical models, or by computationally expensive and to date unverified numerical calculations. We have experimentally quantified plasma screening from the energy shifts of the bound-bound transitions in matter driven by the x-ray free electron laser (XFEL). This was enabled by identification of detailed electronic configurations of the observed K{\alpha}, K\b{eta} and K{\gamma} lines. This work paves the way for improving plasma screening models including connected effects like ionization potential depression and continuum lowering, which will advance the understanding of atomic physics in Warm Dense Matter regime.

Energy functionals serve as the basis for different models and methods in quantum and classical many-particle physics. Arguably, one of the most successful and widely used approaches in material science at both ambient and extreme conditions is density functional theory (DFT). Various flavors of DFT methods are being actively used to study material properties at extreme conditions, such as in warm dense matter, dense plasmas, and nuclear physics applications. In this review, we focus on the warm dense matter regime, which occurs in the core of giant planets and stellar atmospheres, and as a transient state in inertial confinement fusion experiments. We discuss the connection between linear density response functions and free energy functionals as well as the utility of the linear response formalism for the construction of advanced functionals. As a new result, we derive the stiffness theorem linking the change in the intrinsic free energy to the density response properties of electrons. We review and summarize recent works that assess various exchange-correlation (XC) functionals for an inhomogeneous electron gas that is perturbed by a harmonic external field and for warm dense hydrogen using exact path integral quantum Monte Carlo data as an unassailable benchmark. This constitutes a valuable guide for selecting an appropriate XC functional for DFT calculations in the context of investigating the inhomogeneous electronic structure of warm dense matter. We stress that correctly simulating the strongly perturbed electron gas necessitates the correct UEG limit of the XC and non-interacting free-energy functionals.

Average atom (AA) models allow one to efficiently compute electronic and optical properties of materials over a wide range of conditions and are often employed to interpret experimental data. However, at high pressure, predictions from AA models have been shown to disagree with results from ab initio computer simulations. Here we reconcile these deviations by developing an innovative type of AA model, AVION, that computes the electronic eigenstates with novel boundary conditions within the ion sphere. Bound and free states are derived consistently. We drop the common AA image that the free-particle spectrum starts at the potential threshold, which we found to be incompatible with ab initio calculations. We perform ab initio simulations of crystalline and liquid carbon and aluminum over a wide range of densities and show that the computed band structure is in very good agreement with predictions from AVION.

We present results from the SPring-8 Angstrom Compact free electron LAser (SACLA) XFEL facility, using a high intensity ($\sim\!10^{20}\,$W/cm$^2$) X-ray pump X-ray probe scheme to observe changes in the ionic structure of silicon induced by X-ray heating of the electrons. By avoiding Laue spots in the scattering signal from a single crystalline sample, we observe a rapid rise in diffuse scattering, which we attribute to a loss of lattice order and a transition to a liquid state within 100 fs of irradiation, a timescale which agrees well with first principles simulations, but is faster than that predicted by purely inertial behavior. This method is capable of observing liquid scattering without masking or filtering of signal from the ambient solid, allowing the liquid structure to be measured throughout and beyond the phase change., Comment: 6 pages, 5 figures. Updated title and abstract

Warm dense matter (WDM) -- an exotic state of highly compressed matter -- has attracted high interest in recent years in astrophysics and for dense laboratory systems. At the same time, this state is extremely difficult to treat theoretically. This is due to the simultaneous appearance of quantum degeneracy, Coulomb correlations and thermal effects, as well as the overlap of plasma and condensed phases. Recent breakthroughs are due to the successful application of density functional theory (DFT) methods which, however, often lack the necessary accuracy and predictive capability for WDM applications. The situation has changed with the availability of the first \textit{ab initio} data for the exchange-correlation free energy of the warm dense uniform electron gas (UEG) that were obtained by quantum Monte Carlo (QMC) simulations, for recent reviews, see Dornheim \textit{et al.}, Phys. Plasmas \textbf{24}, 056303 (2017) and Phys. Rep. \textbf{744}, 1-86 (2018). In the present article we review recent further progress in QMC simulations of the warm dense UEG: namely, \textit{ab initio} results for the static local field correction $G(q)$ and for the dynamic structure factor $S(q,\omega)$. These data are of key relevance for the comparison with x-ray scattering experiments at free electron laser facilities and for the improvement of theoretical models. In the second part of this paper we discuss simulations of WDM out of equilibrium. The theoretical approaches include Born-Oppenheimer molecular dynamics, quantum kinetic theory, time-dependent DFT and hydrodynamics. Here we analyze strengths and limitations of these methods and argue that progress in WDM simulations will require a suitable combination of all methods. A particular role might be played by quantum hydrodynamics, and we concentrate on problems, recent progress, and possible improvements of this method.

The structure of the fluid carbon phase in the pressure region of the graphite, diamond, and BC8 solid phase is investigated. We find increasing coordination numbers with an increase in density. From zero to $30$ GPa, the liquid shows a decrease of packing efficiency with increasing temperature. However, for higher pressures, the coordination number increases with increasing temperature. Up to $1.5$ eV and independent of the pressure up to $1000$ GPa, a double-peak structure in the ion structure factors exists, indicating persisting covalent bonds. Over the whole pressure range from zero to $1000$ GPa, the fluid structure and properties are strongly determined by such covalent bonds., Comment: 11 figures

Using the LCLS facility at the SLAC National Accelerator Laboratory, we have observed X-ray scattering from iron compressed with laser driven shocks to Earth-core like pressures above 400GPa. The data shows shots where melting is incomplete and we observe hexagonal close packed (hcp) crystal structure at shock compressed densities up to 14.0 gcm-3 but no evidence of a double-hexagonal close packed (dhcp) crystal. The observation of a crystalline structure at these densities, where shock heating is expected to be in excess of the equilibrium melt temperature, may indicate superheating of the solid. These results are important for equation of state modelling at high strain rates relevant for impact scenarios and laser-driven shock wave experiments.

The accurate description of electrons at extreme density and temperature is of paramount importance for, e.g., the understanding of astrophysical objects and inertial confinement fusion. In this context, the dynamic structure factor $S(\mathbf{q},\omega)$ constitutes a key quantity as it is directly measured in X-ray Thomson (XRTS) scattering experiments and governs transport properties like the dynamic conductivity. In this work, we present the first \textit{ab initio} results for $S(\mathbf{q},\omega)$ by carrying out extensive path integral Monte Carlo simulations and developing a new method for the required analytic continuation, which is based on the stochastic sampling of the dynamic local field correction $G(\mathbf{q},\omega)$. In addition, we find that the so-called static approximation constitutes a promising opportunity to obtain high-quality data for $S(\mathbf{q},\omega)$ over substantial parts of the warm dense matter regime.

We present a quantum theory for the dynamic structure factors in non-equilibrium, correlated, two-component systems such as plasmas or warm dense matter. Using this general framework, we derive expressions for effective local field corrections to the random phase approximation. The polarization function, which is needed as the input for the calculation of the structure factors, is calculated in non-equilibrium based on a perturbation expansion in the interaction strength. To make our theory applicable for x-ray scattering, a generalized Chihara decomposition for the total electron structure factor in non-equilibrium is derived. Examples are given for the special case of equilibrium and for a model bump-on-hot-tail distribution, as often encountered during laser heating of materials., Comment: 18 pages, 9 figures

The uniform electron gas (UEG) at finite temperature is of key relevance for many applications in dense plasmas, warm dense matter, laser excited solids and much more. Accurate thermodynamic data for the UEG are an essential ingredient for many-body theories, in particular, density functional theory. Recently, first-principle restricted path integral Monte Carlo results became available which, however, due to the fermion sign problem, had to be restricted to moderate degeneracy, i.e. low to moderate densities with $r_s={\bar r}/a_B \gtrsim 1$. Here we present novel first-principle configuration PIMC results for electrons for $r_s \leq 1$. We also present quantum statistical data within the $e^4$-approximation that are in good agreement with the simulations at small to moderate $r_s$., Comment: Revision in response to referee comments. New and more accurate data including extrapolation to macroscopic limit

We evaluate various analytical models for the electron-ion energy transfer and compare the results to data from molecular dynamics (MD) simulations. The models tested includes energy transfer via strong binary collisions, Landau-Spitzer rates with different choices for the cut-off parameters in the Coulomb logarithm, rates based on Fermi's golden rule (FGR) and theories taking coupled collective modes (CM) into account. In search of a model easy to apply, we first analyze different approximations of the FGR energy transfer rate. Then we investigate several numerical studies using MD simulations and try to uncover CM effects in the data obtained. Most MD data published so far show no distinct CM effects and, thus, can be interpreted within a FGR or binary collision approach. We show that this finding is related to the parameter regime, in particular the initial temperature difference, considered in these investigations., Comment: 9 pages, 6 figures, 1 table

Creating non-equilibrium states of matter with highly unequal electron and lattice temperatures allows unsurpassed insight into the dynamic coupling between electrons and ions through time-resolved energy relaxation measurements. Recent studies on low-temperature laser-heated graphite suggest a complex energy exchange when compared to other materials. To avoid problems related to surface preparation, crystal quality and poor understanding of the energy deposition and transport mechanisms, we apply a different energy deposition mechanism, via laser-accelerated protons, to isochorically and non-radiatively heat macroscopic graphite samples up to temperatures close to the melting threshold. Using time-resolved x ray diffraction, we show clear evidence of a very small electron-ion energy transfer, yielding approximately three times longer relaxation times than previously reported. This is indicative of the existence of an energy transfer bottleneck in non-equilibrium warm dense matter., Comment: 5 Pages

We use a two-fluid model combining the quantum Green's function technique for the electrons and a classical HNC description for the ions to calculate the high-density equation of state of hydrogen. This approach allows us to describe fully ionized plasmas of any electron degeneracy and any ionic coupling strength which are important for the modeling of a variety of astrophysical objects and inertial confinement fusion targets. We have also performed density functional molecular dynamics simulations (DFT-MD) and show that the data obtained agree with our approach in the high density limit. Good agreement is also found between DFT-MD and quantum Monte Carlo simulations. The thermodynamic properties of dense hydrogen can thus be obtained for the entire density range using only calculations in the physical picture., Comment: 10 pages, 6 figures, 1 table

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., Comment: 3 figures

We investigate the effects of collective modes on the temperature relaxation rates in fully coupled electron-ion systems. Firstly, the well-understood limit of weakly coupled plasmas is considered and the coupled mode formula within the random phase approximation is derived starting from the Lenard-Balescu kinetic equation. We show how the frequency integration can be performed by standard methods without applying additional approximations. Due to the well-defined approximation scheme, the results can serve as a benchmark for more approximate theories and numerical simulations in this limit. The coupled mode electron-ion transfer rates show a considerable reduction compared to the Fermi-Golden Rule approach for certain parameters and very small changes for other systems. We demonstrate how these coupled mode effects are connected to the occurrence of ion acoustic modes and under which conditions they occur. Interestingly, coupled mode effects can also occur for plasmas with very high electron temperatures; a regime, where the Landau-Spitzer approach is believed to give accurate results. Finally, we extend the approach to systems with strongly coupled ions by applying static local field corrections. This extension can substantially increase the coupled mode effects., Comment: 12 pages, 8 figures, 3 appendices