Physics

Path integral formulation

Shell (structure)

Mathematics

Monte Carlo molecular modeling

Atom (system on chip)

Markov chain Monte Carlo

Statistical physics

Statistics

Electron shell

Density functional theory

Embedded system

Atomic physics

Composite material

Quantum Monte Carlo

Materials science

Monte Carlo method

Ionization

Path integral Monte Carlo

Warm dense matter

Computer science

Quantum mechanics

Diffusion Monte Carlo

Equation of state

Quantum

Thermodynamics

Physical review. E

We perform first-principles path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of aluminum. Our equation of state (EOS) simulations cover a wide density-temperature range of 0.1-32.4gcm^{-3} and 10^{4}-10^{8} K. Since PIMC and DFT-MD accurately treat effects of the atomic shell structure, we find two compression maxima along the principal Hugoniot curve attributed to K-shell and L-shell ionization. The results provide a benchmark for widely used EOS tables, such as SESAME, QEOS, and models based on Thomas-Fermi and average-atom techniques. A subsequent multishock analysis provides a quantitative assessment for how much heating occurs relative to an isentrope in multishock experiments. Finally, we compute heat capacity, pair-correlation functions, the electronic density of states, and 〈Z〉 to reveal the evolution of the plasma structure and ionization behavior.

Path integral Monte Carlo simulations of warm dense aluminum