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

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 $N=1000$ electrons enable us to compute the potential energy $V$ and the exchange-correlation free energy $F_{xc}$ of the macroscopic electron gas with an unprecedented accuracy of $|\Delta V|/|V|,|\Delta F_{xc}|/|F{|}_{xc}\sim 10^{-3}$. A comparison of our new data to the recent parametrization of $F_{xc}$ by Karasiev {\em et al.} [PRL {\bf 112}, 076403 (2014)] reveals significant deviations to the latter.

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Cited by in corpus (11)

• Ab Initio Path Integral Monte Carlo Approach to the Static and Dynamic Density Response of the Uniform Electron Gas
• Nonlinear Electronic Density Response in Warm Dense Matter
• Dynamic properties of the warm dense electron gas: an ab initio path integral Monte Carlo approach
• The Strongly Coupled Electron Liquid: ab initio Path Integral Monte Carlo Simulations and Dielectric Theories
• Path Integral Monte Carlo Simulation of Degenerate Electrons: Permutation-Cycle Properties
• Configuration Path Integral Monte Carlo Approach to the Static Density Response of the Warm Dense Electron Gas
• Permutation Blocking Path Integral Monte Carlo approach to the Static Density Response of the Warm Dense Electron Gas
• Finite temperature Green's function approach for excited state and thermodynamic properties of cool to warm dense matter
• Ab initio Path Integral Monte Carlo Simulations of Quantum Dipole Systems in Traps: Superfluidity, Quantum Statistics, and Structural Properties
• Breakdown of Fermi degeneracy in the simplest liquid metal
• Warming Up Density Functional Theory