动态松原局部场校正的短波长极限

Tobias Dornheim, Panagiotis Tolias, Zhandos Moldabekov, Jan Vorberger
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引用次数: 0

摘要

我们基于直接的路径积分蒙特卡洛(PIMC)结果,研究了均匀电子气的动态松原局部场校正$\widetilde{G}(\mathbf{q},z_l)$的短波长极限,其波长范围是前所未有的,即$q\lesssim20q_\textnormal{F}$,其中$q_\textnormal{F}$是费米波长。我们发现,对于静态局部场校正,这与Hou \emph{etal.}~[textit{Phys.~Rev.~B}~\textbf{106},L081126 (2022)]分析推导的渐近极限非常一致,并从经验上证实了短波长极限与松原频率$z_l$的独立性。在暖致密物质体系中,我们发现静态局域场校正中量子尾的起始点与动量分布函数中代数尾的起始点以及 Hunger [textit{Phys.~Rev.~E} [textbf{103}, 053204(2021)]报告的相应经验标准密切吻合。]在强耦合电子液体体系中,我们的计算揭示了一个更复杂的非单调收敛过程,它是由体系中的空间结构决定的。我们希望我们的结果能在许多领域引起广泛兴趣,包括极端条件下的物质研究、改进介电理论的发展,以及为热密度泛函理论构建先进的交换-相关函数。
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Short wavelength limit of the dynamic Matsubara local field correction
We investigate the short wavelength limit of the dynamic Matsubara local field correction $\widetilde{G}(\mathbf{q},z_l)$ of the uniform electron gas based on direct \emph{ab initio} path integral Monte Carlo (PIMC) results over an unprecedented range of wavenumbers, $q\lesssim20q_\textnormal{F}$, where $q_\textnormal{F}$ is the Fermi wavenumber. We find excellent agreement with the analytically derived asymptotic limit by Hou \emph{et al.}~[\textit{Phys.~Rev.~B}~\textbf{106}, L081126 (2022)] for the static local field correction and empirically confirm the independence of the short wavelength limit with respect to the Matsubara frequency $z_l$. In the warm dense matter regime, we find that the onset of the quantum tail in the static local field correction closely coincides with the onset of the algebraic tail in the momentum distribution function and the corresponding empirical criterion reported by Hunger \emph{et al.}~[\textit{Phys.~Rev.~E} \textbf{103}, 053204 (2021)]. In the strongly coupled electron liquid regime, our calculations reveal a more complicated non-monotonic convergence towards the $q\to\infty$ limit that is shaped by the spatial structure in the system. We expect our results to be of broad interest for a number of fields including the study of matter under extreme conditions, the development of improved dielectric theories, and the construction of advanced exchange--correlation functionals for thermal density functional theory.
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