An ab initio approach to the Hugoniot

The Hugoniot is the equation of state of a shock-compressed material and is a key part of high-pressure physics. One way of calculating it is via the Hugoniostat that has significant computational advantages over direct calculation via non-equilibrium molecular dynamics. We introduce a number of improvements to the Hugoniostat, which significantly reduce the run time and the number of atoms required for converged results. Consequently, ab initio Hugoniot calculations are tractable. We illustrate the benefits through simple model potentials and with density functional theory calculations of argon.