Exploring Quantum Electron Transport via Path Integral Molecular Dynamics

We evaluate Path Integral Molecular Dynamics (PIMD) as a high-fidelity method for computational high-energy-density (HED) physics. The current dominant computational tools rely on mean-field methods, such as density functional theory (DFT). These methods, even though successful in many ways, have struggled to accurately capture specific fundamental aspects of electron dynamics, such as electron-electron scattering and the transition between quantum and classical behavior. These shortcomings can be traced back to the mean-field theory itself, which motivates the development of methods with fully interacting electrons. PIMD is an established approach in physical chemistry for studying quantum dynamics of interacting nuclei. We show that a simple scaling relation implies that this method is applicable to the study of quantum dynamics of electrons in plasmas. In this work we demonstrate that PIMD can be adapted to predict the equation of state and evaluate transport properties in the non-degenerate electron gas. Additionally, we show this method’s abilities to bridge the gap between quantum and classical descriptions of electron-electron scattering in HED plasmas.