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arXiv · 2405.08480

Dynamic exchange-correlation effects in the strongly coupled electron liquid

Tobias Dornheim·Panagiotis Tolias·Fotios Kalkavouras·Zhandos Moldabekov·Jan Vorberger
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Abstract

We present the first quasi-exact \textit{ab initio} path integral Monte Carlo (PIMC) results for the dynamic local field correction $\widetilde{G}(\mathbf{q},z_l;r_s,\Theta)$ in the imaginary Matsubara frequency domain, focusing on the strongly coupled finite temperature uniform electron gas. These allow us to investigate the impact of dynamic exchange--correlation effects onto the static structure factor. Our results provide a straightforward explanation for previously reported spurious effects in the so-called \textit{static approximation} [Dornheim \textit{et al.}, \textit{Phys.~Rev.~Lett.}~\textbf{125}, 235001 (2020)], where the frequency-dependence of the local field correction is neglected. Our findings hint at the intriguing possibility of constructing an analytical four-parameter representation of $\widetilde{G}(\mathbf{q},z_l;r_s,\Theta)$ valid for a substantial part of the phase diagram, which would constitute key input for thermal density functional theory simulations.

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Tobias Dornheim, Panagiotis Tolias, Fotios Kalkavouras, Zhandos Moldabekov, Jan Vorberger. 2024-05-14. Dynamic exchange-correlation effects in the strongly coupled electron liquid. https://arxiv.org/abs/2405.08480

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