论文标题
有效的静态近似:一种快速可靠的密集物理论的工具
Effective Static Approximation: A Fast and Reliable Tool for Warm Dense Matter Theory
论文作者
论文摘要
我们向电子气体的局部场校正(LFC)提出了一个\ emph {有效的静态近似}(ESA),该\ emph可以高度准确地计算电子性能(例如动态结构因子$ s(q,ω)$),静态结构因子$ s(q)$和相互作用能量$ v $ v $。 ESA结合了最近的神经网络表示[\ textit {j。化学phys。} \ textbf {151},194104(2019)在确切的静态限制下,从量子对分布函数的量子蒙特卡洛数据获得的一致的大波浪数限制$ g(0)$。它适合直接集成到现有代码中。我们通过重新评估最近{X射线Thomson散射实验的结果来证明LFC对实用应用的重要性,这是通过Sperling \ textit {et al。}〜[\ textit {phys {phys {phys { Rev. Lett。} \ TextBf {115},115001(2015)]。我们发现,与从最新的模型(如Mermin方法或线性响应时间依赖性密度功能理论)获得的非弹性散射谱相比,电子相关性的准确掺入{eSA}的准确结合导致了对非弹性散射谱的预测。此外,ESA方案与密度功能理论中高级交换相关功能的发展特别相关。
We present an \emph{Effective Static Approximation} (ESA) to the local field correction (LFC) of the electron gas that enables highly accurate calculations of electronic properties like the dynamic structure factor $S(q,ω)$, the static structure factor $S(q)$, and the interaction energy $v$. The ESA combines the recent neural-net representation [\textit{J. Chem. Phys.} \textbf{151}, 194104 (2019)] of the temperature dependent LFC in the exact static limit with a consistent large wave-number limit obtained from Quantum Monte-Carlo data of the on-top pair distribution function $g(0)$. It is suited for a straightforward integration into existing codes. We demonstrate the importance of the LFC for practical applications by re-evaluating the results of the recent {X-ray Thomson scattering experiment on aluminum} by Sperling \textit{et al.}~[\textit{Phys. Rev. Lett.} \textbf{115}, 115001 (2015)]. We find that an accurate incorporation of electronic correlations {in terms of the ESA} leads to a different prediction of the inelastic scattering spectrum than obtained from state-of-the-art models like the Mermin approach or linear-response time-dependent density functional theory. Furthermore, the ESA scheme is particularly relevant for the development of advanced exchange-correlation functionals in density functional theory.