Quantum Monte Carlo determination of the principal Hugoniot of deuterium

In this talk I will present recent Quantum Monte Carlo results on the determination of the principal Hugoniot of deuterium, obtained using a combination of a finite temperature, path integral method, Coupled Electron Ion Monte Carlo, with ground state techniques [1]. The importance of a careful determination of the properties of the reference state and the relevance of electronic thermal effects and nuclear quantum effects will also be discussed. Our Quantum Monte Carlo results are in agreement with experimental data from shock wave experiments [2] for temperatures up to 4000 K and pressures up to 20 GPa. At higher temperatures and pressures our simulations predict a more compressible Hugoniot than experimental measurements; the reason of this discrepancy is likely linked to the presence of strong electronic correlation as deuterium molecules dissociate.

References:
[1] M. Ruggeri, M. Holzmann, D.M. Ceperley and C. Pierleoni, Phys. Rev. B 102, 144108 (2020)
[2] M.D. Knudson and M.P. Desjerlais, Phys. Rev. Lett. 118, 035501 (2017)