Dynamic exchange-correlation effects in the strongly coupled electron liquid
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arXiv
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| Autores principales: | , , , , |
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| Formato: | Preprint |
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2024
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| _version_ | 1866911876683661312 |
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| author | Dornheim, Tobias Tolias, Panagiotis Kalkavouras, Fotios Moldabekov, Zhandos Vorberger, Jan |
| author_facet | Dornheim, Tobias Tolias, Panagiotis Kalkavouras, Fotios Moldabekov, Zhandos Vorberger, Jan |
| contents | We present the first quasi-exact \textit{ab initio} path integral Monte Carlo (PIMC) results for the dynamic local field correction $\widetilde{G}(\mathbf{q},z_l;r_s,Θ)$ 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 $\widetilde{G}(\mathbf{q},z_l;r_s,Θ)$ valid for a substantial part of the phase diagram, which would constitute key input for thermal density functional theory simulations. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2405_08480 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Dynamic exchange-correlation effects in the strongly coupled electron liquid Dornheim, Tobias Tolias, Panagiotis Kalkavouras, Fotios Moldabekov, Zhandos Vorberger, Jan Strongly Correlated Electrons Chemical Physics Plasma Physics We present the first quasi-exact \textit{ab initio} path integral Monte Carlo (PIMC) results for the dynamic local field correction $\widetilde{G}(\mathbf{q},z_l;r_s,Θ)$ 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 $\widetilde{G}(\mathbf{q},z_l;r_s,Θ)$ valid for a substantial part of the phase diagram, which would constitute key input for thermal density functional theory simulations. |
| title | Dynamic exchange-correlation effects in the strongly coupled electron liquid |
| topic | Strongly Correlated Electrons Chemical Physics Plasma Physics |
| url | https://arxiv.org/abs/2405.08480 |