Comment on "Communication: Simple and accurate uniform electron gas correlation energy for the full range of densities" [J. Chem. Phys. 145, 021101 (2016)].
Comment on "Communication: Simple and accurate uniform electron gas correlation energy for the full range of densities" [J. Chem. Phys. 145, 021101 (2016)].
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评论“通信：全范围密度的简单而准确的均匀电子气关联能”[J.
DOI：
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发表时间：
2016
影响因子：
4.4
通讯作者：
V. Karasiev
中科院分区：
文献类型：
--
作者：
V. Karasiev
最近在参考文献中提出了均匀电子气 (UEG) 相关能的简单表达式。 [J。化学。物理。 145, 021101 (2016)]，与大 r_s 处的参考量子蒙特卡罗 (QMC) 数据存在偏差。我们建议根据要求定义参数之一以匹配大型 QMC 数据。新参数的函数在大 r_s 处与 QMC 数据提供了更好的一致性，而不会降低小和中等 r_s 处的函数质量。
A simple expression for the uniform electron gas (UEG) correlation energy, recently presented in Ref. [J. Chem. Phys. 145, 021101 (2016)], deviates from the reference quantum Monte-Carlo (QMC) data at large r_s. We propose to define one of the parameters from a requirement to match the large-rs QMC data. Functional with the new parameter provides much better agreement with the QMC data at large r_s without deterioration of the functional quality at small and intermediate r_s.