{\em Ab initio} Quantum Monte Carlo simulation of the warm dense electron gas in the thermodynamic limit

preprint2016arXivOpen access

Abstract

We perform \emph{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 \emph{et al.}~[PRL \textbf{110}, 146405 (2013)]. Extensive new QMC results for up to N=1000N=1000 electrons enable us to compute the potential energy VV and the exchange-correlation free energy FxcF_{xc} of the macroscopic electron gas with an unprecedented accuracy of ∣ΔV∣/∣V∣,∣ΔFxc∣/∣F∣xc∼10−3|ΔV|/|V|, |ΔF_{xc}|/|F|_{xc} \sim 10^{-3}. A comparison of our new data to the recent parametrization of FxcF_{xc} by Karasiev {\em et al.} [PRL {\bf 112}, 076403 (2014)] reveals significant deviations to the latter.

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