X-Ray Thomson scattering without the Chihara decomposition

Abstract

X-Ray Thomson Scattering (XRTS) is an important experimental technique used to measure the temperature, ionization state, structure, and density of warm dense matter (WDM). The fundamental property probed in these experiments is the electronic dynamic structure factor (DSF). In most models, this is decomposed into three terms [Chihara, J. Phys. F: Metal Phys. {\bf 17}, 295 (1987)] representing the response of tightly bound, loosely bound, and free electrons. Accompanying this decomposition is the classification of electrons as either bound or free, which is useful for gapped and cold systems but becomes increasingly questionable as temperatures and pressures increase into the WDM regime. In this work we provide unambiguous first principles calculations of the dynamic structure factor of warm dense beryllium, independent of the Chihara form, by treating bound and free states under a single formalism. The computational approach is real-time finite-temperature time-dependent density functional theory (TDDFT) being applied here for the first time to WDM. We compare results from TDDFT to Chihara-based calculations for experimentally relevant conditions in shock-compressed beryllium.

12 pages, 8 figures, and 1 table. 6 pages main manuscript

Cited by in corpus (62)

• The Uniform Electron Gas at Warm Dense Matter Conditions
• Ab initio Exchange-Correlation Free Energy of the Uniform Electron Gas at Warm Dense Matter Conditions
• Ab initio simulation of warm dense matter
• \textit{Ab Initio} Path Integral Monte Carlo Results for the Dynamic Structure Factor of Correlated Electrons: From the Electron Liquid to Warm Dense Matter
• The Static Local Field Correction of the Warm Dense Electron Gas: An ab Initio Path Integral Monte Carlo Study and Machine Learning Representation
• Electronic Density Response of Warm Dense Matter
• Effective Static Approximation: A Fast and Reliable Tool for Warm Dense Matter Theory
• First principles simulations of dense hydrogen
• Review of the First Charged-Particle Transport Coefficient Comparison Workshop
• Nonlinear Electronic Density Response in Warm Dense Matter
• Stochastic Density Functional Theory at Finite Temperatures
• Influence of finite temperature Exchange-Correlation effects in Hydrogen
• Analytical representation of the Local Field Correction of the Uniform Electron Gas within the Effective Static Approximation
• Dynamic properties of the warm dense electron gas: an ab initio path integral Monte Carlo approach
• Ab initio results for the plasmon dispersion and damping of the warm dense electron gas
• Finite-size effects in the reconstruction of dynamic properties from ab initio path integral Monte-Carlo simulations
• Electronic Density Response of Warm Dense Hydrogen: Ab initio Path Integral Monte Carlo Simulations
• First-principles modeling of plasmons in aluminum under ambient and extreme conditions
• X-ray Thomson scattering spectra from DFT-MD simulations based on a modified Chihara formula
• The equation of state of partially ionized hydrogen and deuterium plasma revisited
• Molecular Dynamics Simulation of Strong Shock Waves Propagating in Dense Deuterium With the Effect of Excited Electrons
• A Model of Electron Transport in Dense Plasmas Spanning Temperature Regimes
• Parametrization of pair correlation function and static structure factor of the one component plasma across coupling regimes
• Linear-response time-dependent density functional theory approach to warm dense matter with adiabatic exchange--correlation kernels
• Quantum simulation of exact electron dynamics can be more efficient than classical mean-field methods
• Multistep transition of diamond to warm dense matter state revealed by femtosecond X-ray diffraction
• Exchange-correlation effect in the charge response of a warm dense electron gas
• Assessing the accuracy of hybrid exchange-correlation functionals for the density response of warm dense electrons
• A Kinetic Model for Electron-Ion Transport in Warm Dense Matter
• Ion-ion dynamic structure factor, acoustic modes and equation of state of two-temperature warm dense aluminum
• Multiple Scattering Theory for Dense Plasmas
• Ab-initio dielectric response function of diamond and other relevant high pressure phases of carbon
• Ab-initio simulations and measurements of the free-free opacity in Aluminum
• Improving dynamic collision frequencies: impacts on dynamic structure factors and stopping powers in warm dense matter
• Electrical Conductivity of Iron in Earth's Core from Microscopic Ohm's Law
• An \textit{ab initio} study of shock-compressed copper
• Model-free Rayleigh weight from x-ray Thomson scattering measurements
• A critical assessment of models of pair-interactions and screening used in analyzing recent warm-dense matter (WDM) experiments
• Pair potentials for warm dense matter and their application to x-ray Thomson scattering in aluminum and beryllium
• Thermal Signals from Collective Electronic Excitations in Inhomogeneous Warm Dense Matter
• Averaging over atom snapshots in linear-response TDDFT of disordered systems: A case study of warm dense hydrogen
• Improved calculations of mean ionization states with an average-atom model
• Transient ionization potential depression in nonthermal dense plasmas at high x-ray intensity
• Finite temperature density functional theory investigation to the nonequilibrium transient warm dense state created by laser excitation
• Quantum theory for the dynamic microstructure in correlated two-component systems far from equilibrium -- Application to x-ray scattering
• Development of a new quantum trajectory molecular dynamics framework
• Correlations Between Conduction Electrons in Dense Plasmas
• Reduced Ionic Diffusion by the Dynamic Electron-Ion Collisions in Warm Dense Hydrogen
• Semi-classical description of electron dynamics in extended systems under intense laser fields
• Estimates of the dynamic structure factor for the finite temperature electron liquid via analytic continuation of path integral Monte Carlo data
• Modelling of warm dense hydrogen via explicit real time electron dynamics: Dynamic structure factors
• Applying the Liouville-Lanczos Method of Time-Dependent Density-Functional Theory to Warm Dense Matter
• Impact of Electronic Correlations on High-Pressure Iron: Insights from Time-Dependent Density Functional Theory
• Impact of free electron degeneracy on collisional rates in plasmas
• Excitation signatures of isochorically heated electrons in solids at finite wavenumber explored from first principles
• Ultrafast Heating Induced Suppression of $d$-band Dominance in the Electronic Excitation Spectrum of Cuprum
• Electrical Conductivity of Warm Dense Hydrogen from Ohm's Law and Time-Dependent Density Functional Theory
• Density Response from Kinetic Theory and Time Dependent Density Functional Theory for Matter Under Extreme Conditions
• Collisional stopping power of ions in warm dense matter
• Modeling warm dense matter formation within tight binding approximation
• Maxwell-Vlasov-Uehling-Uhlenbeck (VUU) Simulation for Coupled Laser-Electron Dynamics in a Metal Irradiated by Ultrashort Intense Laser Pulses
• Warming Up Density Functional Theory