We have performed a survey of quantum simulations for boron, boron nitride, and boron carbide ranging from liquid conditions through the hot plasma regime. The methods examined include traditional planewave density functional theory (DFT), two density matrix-based high-temperature DFT methods, path integral Monte Carlo, the activity-expansion method, Thomas-Fermi theory, an average-atom DFT-method, and a Green’s function based multi-center average atom model. We compare the computed internal energy, pressure, and Hugoniot response from each of these methods. Based on the computed thermodynamic properties, we have developed tabular models for the equation of state of these materials. While notable differences are found in the computed properties of the cold phase of these materials, large differences are also observed in the computed Hugoniot response around the region of peak compression, where the K-shells of the constituent atoms are ionized. We compare the computed Hugoniot response to recently measured Hugoniot data from laser-generated compression in both planar and convergent geometries and propose future experiments to examine the response closer to the regime where K-shell ionization occurs.

Comparison of quantum simulation methods for computing equation of state of warm dense matter and plasmas

2019 Spring National Meeting

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