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

The Journal of chemical physics

PubMedID: 26627944

Dornheim T, Schoof T, Groth S, Filinov A, Bonitz M. Permutation blocking path integral Monte Carlo approach to the uniform electron gas at finite temperature. J Chem Phys. 2015;143(20):204101.
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, rs=r¯/aB?1. These data have been complemented by configuration path integral Monte Carlo (CPIMC) simulations for rs = 1 that substantially deviate from RPIMC towards smaller rs 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 et al. , New J. Phys. 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 (? = kBT/EF = 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.