Wide range equation of state for fluid hydrogen within density functional theory

TL;DR

This paper develops a comprehensive equation of state for liquid hydrogen using combined density functional theory simulations, covering a wide density and temperature range, and validates its applicability for inertial confinement fusion simulations.

Contribution

The study introduces a wide-range hydrogen EOS based on combined DFT molecular dynamics methods with novel pseudopotentials, extending the applicability to extreme conditions.

Findings

EOS covers densities from 9.82e-4 to 1347 g/cm³ and temperatures up to 50 million K.

The DFT-EOS aligns well with experimental and theoretical data.

The EOS is suitable for hydrodynamic simulations in inertial confinement fusion.

Abstract

Wide range equation of state (EOS) for liquid hydrogen is ultimately built by combining two kinds of density functional theory (DFT) molecular dynamics simulations, namely, first-principles molecular dynamics simulations and orbital-free molecular dynamics simulations. Specially, the present introduction of short cutoff radius pseudopotentials enables the hydrogen EOS to be available in the range $9.82\times10^{-4}$ to $1.347\times10^{3}$ g/cm$^{3}$ and up to $5\times10^{7}$ K. By comprehensively comparing with various attainable experimental and theoretical data, we derive the conclusion that our DFT-EOS can be readily and reliably conducted to hydrodynamic simulations of the inertial confinement fusion.