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  • Letter
  • Open Access

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

Takeru Yokota1,* and Tomoya Naito2,3,†

  • 1Institute for Solid State Physics, The University of Tokyo, Kashiwa, Chiba 277-8581, Japan
  • 2Department of Physics, Graduate School of Science, The University of Tokyo, Tokyo 113-0033, Japan
  • 3RIKEN Nishina Center, Wako 351-0198, Japan

  • *tyokota@issp.u-tokyo.ac.jp
  • †tomoya.naito@riken.jp
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Phys. Rev. Research 3, L012015 – Published 16 February, 2021

DOI: https://doi.org/10.1103/PhysRevResearch.3.L012015

Abstract

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.

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Phys. Rev. Research 3, L012015– Published 16 February, 2021
  • Received 23 October 2020
  • Accepted 25 January 2021
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Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.

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