Communication: Simple and accurate uniform electron gas correlation energy for the full range of densities.
Communication: Simple and accurate uniform electron gas correlation energy for the full range of densities.
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通信：针对全范围密度的简单而准确的均匀电子气关联能。
DOI：
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发表时间：
2016
影响因子：
4.4
通讯作者：
Teepanis Chachiyo
中科院分区：
文献类型：
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作者：
Teepanis Chachiyo
基于二阶Moller-Plesset微扰理论，导出了均匀电子气体的简单相关能泛函。在高密度范围内，它可以再现已知的相关泛函，而在中等密度范围内，它与均匀电子气体的近精确相关能保持良好的一致性，在2 × 10（-3）哈特里以内。相关能是密度参数rs的函数，其形式为a*ln（1+brs+brs(2)）。常数“a”和“b”是由高密度极限下已知的相关泛函导出的。与Ceperley-Alder的近精确量子蒙特卡罗结果和Vosko-Wilk-Nusair相关函数的比较也被报道。
A simple correlation energy functional for the uniform electron gas is derived based on the second-order Moller-Plesset perturbation theory. It can reproduce the known correlation functional in the high-density limit, while in the mid-density range maintaining a good agreement with the near-exact correlation energy of the uniform electron gas to within 2 × 10(-3) hartree. The correlation energy is a function of a density parameter rs and is of the form a*ln(1+brs+brs (2)). The constants "a" and "b" are derived from the known correlation functional in the high-density limit. Comparisons to the Ceperley-Alder's near-exact Quantum Monte Carlo results and the Vosko-Wilk-Nusair correlation functional are also reported.