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Ab initioconstruction of the energy density functional for electron systems with the functional-renormalization-group-aided density functional theory
Physical Review Research ( IF 3.5 ) Pub Date : 2021-02-16 , DOI: 10.1103/physrevresearch.3.l012015
Takeru Yokota , Tomoya Naito

We show an ab initio construction of the energy density functional (EDF) for electron systems using the functional renormalization group. The correlation energies of the homogeneous electron gas given in our framework reproduce the exact behavior at high density and agree with the Monte Carlo data in a wide range of densities. Our analytic technique enables us to get the correlation energies efficiently for various densities, which realizes the determination of EDF in the local density approximation (LDA) without any fitting for physically relevant densities. Applied to the Kohn-Sham calculation for the noble gas atoms, our EDF shows comparable results to those of other conventional ones in LDA.

中文翻译:

借助功能重整化群辅助密度泛函理论从头开始构建电子系统的能量密度泛函

我们显示了使用功能重整化基团的电子系统从头开始的能量密度泛函(EDF)的构造。在我们的框架中给出的均匀电子气的相关能在高密度下再现了精确的行为,并且在各种密度下都与蒙特卡洛数据一致。我们的分析技术使我们能够有效地获得各种密度的相关能量,从而实现了在不适合物理相关密度的情况下以局部密度近似值(LDA)确定EDF的方法。我们的EDF应用于惰性气体原子的Kohn-Sham计算,显示的结果与LDA中其他常规结果可比。
更新日期:2021-02-16
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