Permutation blocking path integral Monte Carlo approach to the uniform electron gas at finite temperature

Abstract

The uniform electron gas (UEG) at finite temperature is of high current interest due to its key relevance for many applications including dense plasmas and laser excited solids. In particular, density functional theory heavily relies on accurate thermodynamic data for the UEG. Until recently, the only existing first-principle results had been obtained for $N=33$ electrons with restricted path integral Monte Carlo (RPIMC), for low to moderate density, $r_s = \overline{r}/a_B \gtrsim 1$. This data has been complemented by Configuration path integral Monte Carlo (CPIMC) simulations for $r_s \leq 1$ that substantially deviate from RPIMC towards smaller $r_s$ and low temperature. In this work, we present results from an independent third method---the recently developed permutation blocking path integral Monte Carlo (PB-PIMC) approach [T. Dornheim \textit{et al.}, NJP \textbf{17}, 073017 (2015)] which we extend to the UEG. Interestingly, PB-PIMC allows us to perform simulations over the entire density range down to half the Fermi temperature ($θ=k_BT/E_F=0.5$) and, therefore, to compare our results to both aforementioned methods. While we find excellent agreement with CPIMC, where results are available, we observe deviations from RPIMC that are beyond the statistical errors and increase with density.