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arXiv · 1706.00315

Permutation Blocking Path Integral Monte Carlo approach to the Static Density Response of the Warm Dense Electron Gas

Tobias Dornheim·Simon Groth·Jan Vorberger·Michael Bonitz
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Abstract

The static density response of the uniform electron gas is of fundamental importance for numerous applications. Here, we employ the recently developed \textit{ab initio} permutation blocking path integral Monte Carlo (PB-PIMC) technique [T.~Dornheim \textit{et al.}, \textit{New J.~Phys.}~\textbf{17}, 073017 (2015)] to carry out extensive simulations of the harmonically perturbed electron gas at warm dense matter conditions. In particular, we investigate in detail the validity of linear response theory and demonstrate that PB-PIMC allows to obtain highly accurate results for the static density response function and, thus, the static local field correction. A comparison with dielectric approximations to our new \textit{ab initio} data reveals the need for an exact treatment of correlations. Finally, we consider a superposition of multiple perturbations and discuss the implications for the calculation of the static response function.

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Tobias Dornheim, Simon Groth, Jan Vorberger, Michael Bonitz. 2017-06-01. Permutation Blocking Path Integral Monte Carlo approach to the Static Density Response of the Warm Dense Electron Gas. https://doi.org/10.1103/physreve.96.023203

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