Ab initio construction of the energy density functional for electron systems with the functional-renormalization-group-aided density functional theory

Takeru Yokota; Tomoya Naito

doi:10.1103/physrevresearch.3.l012015

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arXiv · 2010.07172

Ab initio construction of the energy density functional for electron systems with the functional-renormalization-group-aided density functional theory

Takeru Yokota·Tomoya Naito

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Abstract

We show an $\textit{ab initio}$ 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.

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Takeru Yokota, Tomoya Naito. 2020-10-14. Ab initio construction of the energy density functional for electron systems with the functional-renormalization-group-aided density functional theory. https://doi.org/10.1103/physrevresearch.3.l012015

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