Quantum Monte Carlo determination of the principal Hugoniot of deuterium

We present coupled electron-ion Monte Carlo results for the principal Hugoniot of deuterium together with an accurate study of the initial reference state of shock-wave experiments. We discuss the influence of nuclear quantum effects, thermal electronic excitations, and the convergence of the potential energy surface by wave-function optimization within variational Monte Carlo and projection quantum Monte Carlo methods. Compared to a previous study, our calculations also include low pressure-temperature ($P,T$) conditions resulting in close agreement with experimental data, while our revised results at higher ($P,T$) conditions still predict a more compressible Hugoniot than experimentally observed.