Quantify model deviations from ab initio aluminum in the warm-dense regime

Determine the extent to which Thomas–Fermi–Dirac and ionization-equilibrium models deviate from ab initio aluminum results in the warm-dense-matter regime and characterize how these deviations depend on mass density.

Background

Radiation-hydrodynamics simulations commonly use Thomas–Fermi–Dirac and ionization-equilibrium tables for electronic thermodynamics, together with model-based transport closures, because conventional finite-temperature Kohn–Sham quantum molecular dynamics becomes impractical at temperatures of approximately 100–1000 eV. The paper applies mixed deterministic–stochastic finite-temperature density functional theory to calculate the equation of state and transport coefficients of warm-dense aluminum and compares those results with the commonly used models.

The unresolved issue concerns both the magnitude of the discrepancies between these models and ab initio calculations and their dependence on density. Resolving it is important for assessing the reliability of model-based input data used in radiation-hydrodynamics calculations of aluminum under warm-dense conditions.