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Ab initio exchange-correlation free energy of the uniform electron gas at warm dense matter conditions

机译:在温暖的稠密物质条件下均匀电子气的从头算交换相关自由能

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摘要

In a recent Letter [T.~Dornheim \textit{et al.}, Phys. Rev. Lett. \textbf{117}, 156403 (2016)], we presented the first \textit{ab initio} quantum Monte-Carlo (QMC) results of the warm dense electron gas in the thermodynamic limit. However, a complete parametrization of the exchange-correlation free energy with respect to density, temperature, and spin polarization remained out of reach due to the absence of (i) accurate QMC results below $\theta=k_\text{B}T/E_\text{F}=0.5$ and (ii) of QMC results for spin polarizations different from the paramagnetic case. Here we overcome both remaining limitations. By closing the gap to the ground state and by performing extensive QMC simulations for different spin polarizations, we are able to obtain the first complete \textit{ab initio} exchange-correlation free energy functional; the accuracy achieved is an unprecedented $\sim 0.3\%$. This also allows us to quantify the accuracy and systematic errors of various previous approximate functionals.
机译:在最近的一封信中[T.〜Dornheim \ textit {et al。},物理。牧师\ textbf {117},156403(2016)],我们提出了在热力学极限中暖致密电子气的第一个\ textit {ab initio}量子蒙特卡洛(QMC)结果。但是,由于缺乏(i)低于$ \ theta = k_ \ text {B} T //的准确QMC结果,交换相关自由能相对于密度,温度和自旋极化的完全参数化仍然遥不可及。 E_ \ text {F} = 0.5 $和(ii)不同于顺磁性情况的自旋极化的QMC结果。在这里,我们克服了两个剩余的限制。通过缩小与基态的距离并通过对不同的自旋极化进行广泛的QMC模拟,我们可以获得第一个完整的\\ textit {ab initio}交换相关自由能函数;达到的精度是前所未有的$ \ sim 0.3 \%$。这也使我们能够量化各种先前的近似功能的准确性和系统误差。

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