The uniform electron gas at high temperatures: \emph{ab initio} path integral Monte Carlo simulations and analytical theory (2202.02736v1)

Abstract: We present extensive new \emph{ab initio} path integral Monte Carlo (PIMC) simulations of the uniform electron gas (UEG) in the high-temperature regime, $8\leq\theta=k_\textnormal{B}T/E_\textnormal{F}\leq128$. This allows us to study the convergence of different properties towards the classical limit. In particular, we investigate the classical relation between the static structure factor $S(\mathbf{q})$ and the static local field correction $G(\mathbf{q})$, which is only fulfilled at low densities. Moreover, we compare our new results for the interaction energy to the parametrization of the UEG by Groth \emph{et al.}~[PRL \textbf{119}, 135001 (2017)], which interpolates between PIMC results for $\theta\leq8$ and the Debye-H\"uckel limit, and to higher order analytical virial expansions. Finally, we consider the momentum distribution function $n(\mathbf{q})$ and find an interaction-induced increase in the occupation of the zero-momentum state even for $\theta\gtrsim32$. All PIMC data are freely available online, and can be used as input for improved parametrizations and as a rigorous benchmark for approximate methods.