Revealing the Complex Transport Behaviors in Warm Dense Hydrogen by Including Nuclear Quantum Effects

Abstract

Nuclear quantum effects (NQEs) on the structures and transport properties of dense liquid hydrogen at densities of 10-100 g/cm3 and temperatures of 0.1-1 eV are fully assessed using \textit{ab initio} path-integral molecular dynamics simulations. With the inclusion of NQEs, ionic diffusions are strongly enhanced by the magnitude from 100% to 15% with increasing temperature, while electrical conductivities are significantly suppressed. The analyses of ionic structures and zero-point energy show also the importance of NQEs in these regime. The significant quantum delocalization of ions introduces expressively different scattering cross section between protons compared with classical particle treatments, which can explain the large alterability of transport behaviors. Furthermore, the energy, pressure, and isotope effects are also greatly influenced by NQEs. The complex behaviors show that NQEs can not be neglected for dense hydrogen even in the warm dense regime.