2016/07/31 by Tobias Dornheim, Simon Groth, Travis Sjostrom +3
Physics and Astronomy · #cond-mat.str-el #physics.plasm-ph
paper · pdf · doi:10.1103/physrevlett.117.156403
published as Phys. Rev. Lett. 117, 156403 (2016)
arxiv created 2016/09/09 · arxiv updated 2016/11/09
We perform ab initio quantum Monte Carlo (QMC) simulations of the warm dense uniform electron gas in the thermodynamic limit. By combining QMC data with linear response theory we are able to remove finite-size errors from the potential energy over the entire warm dense regime, overcoming the deficiencies of the existing finite-size corrections by Brown et al.~[PRL 110, 146405 (2013)]. Extensive new QMC results for up to N=1000 electrons enable us to compute the potential energy V and the exchange-correlation free energy Fxc of the macroscopic electron gas with an unprecedented accuracy of |ΔV|/|V|, |ΔFxc|/|F|xc ∼ 10-3. A comparison of our new data to the recent parametrization of Fxc by Karasiev \em et al. [PRL \bf 112, 076403 (2014)] reveals significant deviations to the latter.