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

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.

Automated summary

Our study presents an ab initio construction of the energy density functional for electron systems using the functional renormalization group, with correlation energies in good agreement with exact behavior at high density and Monte Carlo data across a wide range. The analytic technique efficiently provides correlation energies for various densities without requiring fitting, enabling the determination of EDF in the local density approximation. When applied to Kohn-Sham calculations for noble gas atoms, our EDF yields comparable results to conventional methods in LDA.