Estimates of the dynamic structure factor for the finite temperature electron liquid via analytic continuation of path integral Monte Carlo data

Abstract

Understanding the dynamic properties of the uniform electron gas (UEG) is important for numerous applications ranging from semiconductor physics to exotic warm dense matter. In this work, we apply the maximum entropy method (MEM), as implemented in Chuna \emph{et al.}~[arXiv:2501.01869], to \emph{ab initio} path integral Monte Carlo (PIMC) results for the imaginary-time correlation function $F(q,\tau )$ to estimate the dynamic structure factor $S(q,\omega )$ over an unprecedented range of densities at the electronic Fermi temperature. To conduct the MEM, we propose to construct the Bayesian prior $\mu$ from the PIMC data. Constructing the static approximation leads to a drastic improvement in $S(q,\omega )$ estimate over using the more simple random phase approximation (RPA) as the Bayesian prior. We find good agreement with existing results by Dornheim \emph{et al.}~[\textit{Phys.~Rev.~Lett.}~\textbf{121}, 255001 (2018)], where they are available. In addition, we present new results for the strongly coupled electron liquid regime with $r_s=50,...,200$, which reveal a pronounced roton-type feature and an incipient double peak structure in $S(q,\omega )$ at intermediate wavenumbers. We also find that our dynamic structure factors satisfy known sum rules, even though these sum rules are not enforced explicitly. An advantage of our set-up is that it is not specific to the UEG, thereby opening up new avenues to study the dynamics of real warm dense matter systems based on cutting-edge PIMC simulations in future works.

23 pages, 14 figures

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