论文标题
高温下的均匀电子气：\ emph {ab intib}路径积分蒙特卡洛模拟和分析理论
The uniform electron gas at high temperatures: \emph{ab initio} path integral Monte Carlo simulations and analytical theory
论文作者
论文摘要
我们在高温状态下介绍了广泛的新\ emph {ab Initio}均匀电子气（UEG）的均匀电子气（UEG）的仿真，$ 8 \leqθ= k_ \ textnormal {b} t/e_ \ textnormal {b}这使我们能够研究不同特性向经典极限的收敛性。特别是，我们研究了静态结构因子$ s（\ mathbf {q}）$与静态本地场校正$ g（\ Mathbf {q}）$之间的经典关系，仅在低密度下实现。此外，我们将相互作用能量的新结果与groth \ emph {et al。}〜[prl \ textbf {119}，135001（2017）]的新结果进行了比较，该结果在$θ\ leq8 $和debye-hückel限制和更高级别分析的PIMC结果之间进行了插值。最后，我们考虑动量分布函数$ n（\ mathbf {q}）$，并找到零摩诺特态的互动诱导的增加，即使是$θ\ gtrsim32 $也是如此。所有PIMC数据均可在线免费获得，可以用作改进参数化的输入，并用作近似方法的严格基准。
We present extensive new \emph{ab initio} path integral Monte Carlo (PIMC) simulations of the uniform electron gas (UEG) in the high-temperature regime, $8\leqθ=k_\textnormal{B}T/E_\textnormal{F}\leq128$. This allows us to study the convergence of different properties towards the classical limit. In particular, we investigate the classical relation between the static structure factor $S(\mathbf{q})$ and the static local field correction $G(\mathbf{q})$, which is only fulfilled at low densities. Moreover, we compare our new results for the interaction energy to the parametrization of the UEG by Groth \emph{et al.}~[PRL \textbf{119}, 135001 (2017)], which interpolates between PIMC results for $θ\leq8$ and the Debye-Hückel limit, and to higher order analytical virial expansions. Finally, we consider the momentum distribution function $n(\mathbf{q})$ and find an interaction-induced increase in the occupation of the zero-momentum state even for $θ\gtrsim32$. All PIMC data are freely available online, and can be used as input for improved parametrizations and as a rigorous benchmark for approximate methods.
