DOI: 10.5281/zenodo.7726191
title: Dataset for the published article "Quantum version of the integral equation theory based dielectric scheme for strongly coupled electron liquids"

description: The data contained in the zip file constitute the main research data of the article entitled as "<em>Quantum version of the integral equation theory based dielectric scheme for strongly coupled electron liquids</em>", published in the Journal of Chemical Physics as a Communication. In this article, a novel dielectric scheme is proposed for strongly coupled electron liquids that handles quantum mechanical effects beyond the random phase approximation level and treats electronic correlations within the integral equation theory of classical liquids. This self-consistent scheme features a complicated dynamic local field correction functional and yields unprecedently accurate results for the static structure factor without featuring any adjustable or empirical parameters. In particular, the datasets contain the static structure factors of the paramagnetic electron liquid as computed by four schemes of the self-consistent dielectric formalism and as extracted from state-of-the-art path integral Monte Carlo (PIMC) simulations. The dielectric schemes of interest are all tailor-made for the strongly coupled regime of the finite temperature uniform electron fluid (UEF; also known as jellium or quantum one-component plasma). These are the newly proposed quantum version of the integral equation theory based scheme (qIET), the newly proposed quantum version of the hypernetted-chain based scheme (qHNC), the integral equation theory based scheme (IET) [1,2] and the hypernetted-chain based scheme (HNC) [3,4]. The static structure factors are provided for 20 paramagnetic UEF state points defined by (r<sub>s</sub>,Θ)={(50,0.50),(60,0.50),(70,0.50),(80,0.50),(90,0.50),(100,0.50),(100,0.75),(100,1.00),(100,2.00),(100,4.00),(110,0.50),(125,0.50),(125,0.75),(125,1.00),(125,1.50),(125,2.00),(150,0.50),(150,1.00),(200,0.50),(200,1.00)} where r<sub>s</sub> is the quantum coupling parameter and Θ is the degeneracy parameter. In the qIET, qHNC, IET and HNC datasets; the first column corresponds to the wavenumber normalized to the Fermi wavenumber and the second column corresponds to the static structure factor value. In the PIMC datasets, the first column corresponds to the wavenumber multiplied by the first Bohr radius, the second column corresponds to the static structure factor value and the third column corresponds to the associated error bars. [1] P. Tolias, F. Lucco Castello and T. Dornheim, J. Chem. Phys. 155, 134115 (2021).<br> [2] F. Lucco Castello, P. Tolias and T. Dornheim, EPL 138, 44003 (2022).<br> [3] S. Tanaka, J. Chem. Phys. 145, 214104 (2016).<br> [4] T. Dornheim, T. Sjostrom, S. Tanaka and J. Vorberger, Phys. Rev. B 101, 045129 (2020).
description: This work was partly funded by the Swedish National Space Agency under grant no. 143/16. This work was also partially supported by the Center for Advanced Systems Understanding (CASUS) which is financed by Germany's Federal Ministry of Education and Research (BMBF) and the Saxon state government out of the state budget that is approved by the Saxon State Parliament. The PIMC simulations were partly carried out at the Norddeutscher Verbund für Hoch- und Höchstleistungsrechnen (HLRN) under grant shp00026, and on a Bull Cluster at the Center for Information Services and High Performance Computing (ZIH) at Technische Universität Dresden. The dielectric schemes were numerically solved on resources provided by the Swedish National Infrastructure for Computing (SNIC) at the NSC (Linköping University) that is partially funded by the Swedish Research Council under grant agreement no. 2018-05973.
description: {"references": ["S. Tanaka, J. Chem. Phys. 145, 214104 (2016).", "T. Dornheim, T. Sjostrom, S. Tanaka and J. Vorberger, Phys. Rev. B 101, 045129 (2020).", "P. Tolias, F. Lucco Castello and T. Dornheim, J. Chem. Phys. 155, 134115 (2021).", "F. Lucco Castello, P. Tolias and T. Dornheim, EPL 138, 44003 (2022).", "P. Tolias, F. Lucco Castello and T. Dornheim, J. Chem. Phys. 158, 141102 (2023)"]}