Dornheim Tobias, Cangi Attila, Ramakrishna Kushal, Böhme Maximilian, Tanaka Shigenori, Vorberger Jan
Center for Advanced Systems Understanding (CASUS), D-02826 Görlitz, Germany.
Helmholtz-Zentrum Dresden-Rossendorf (HZDR), D-01328 Dresden, Germany.
Phys Rev Lett. 2020 Dec 4;125(23):235001. doi: 10.1103/PhysRevLett.125.235001.
We present an 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 by T. Dornheim et al., [J. Chem. Phys. 151, 194104 (2019)JCPSA60021-960610.1063/1.5123013] 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 reevaluating the results of the recent x-ray Thomson scattering experiment on aluminum by Sperling et al. [Phys. Rev. Lett. 115, 115001 (2015)PRLTAO0031-900710.1103/PhysRevLett.115.115001]. 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.
我们提出了一种针对电子气局域场修正(LFC)的有效静态近似(ESA),它能够高精度地计算诸如动态结构因子S(q,ω)、静态结构因子S(q)以及相互作用能v等电子性质。ESA将T. Dornheim等人[《化学物理杂志》151, 194104 (2019)JCPSA60021 - 960610.1063/1.5123013]在精确静态极限下对温度相关LFC的近期神经网络表示与从顶对分布函数g(0)的量子蒙特卡罗数据获得的一致大波数极限相结合。它适合直接集成到现有代码中。我们通过重新评估Sperling等人[《物理评论快报》115, 115001 (2015)PRLTAO0031 - 900710.1103/PhysRevLett.115.115001]近期对铝进行的x射线汤姆逊散射实验的结果,证明了LFC在实际应用中的重要性。我们发现,按照ESA精确纳入电子关联会导致与从诸如Mermin方法或线性响应含时密度泛函理论等现有模型获得的非弹性散射谱预测不同。此外,ESA方案对于密度泛函理论中先进交换关联泛函的发展尤为重要。