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Many-body energy density functional

A. Kievsky1, G. Orlandini2,3, and M. Gattobigio4

  • 1Istituto Nazionale di Fisica Nucleare, Largo Pontecorvo 3, I-56100 Pisa, Italy
  • 2Department of Physics, University of Trento, I-38123 Trento, Italy
  • 3INFN-TIFPA Trento Istitute for Fundamental Physics and Applications, Via Sommarive 14, 38123 Trento, Italy
  • 4Université Côte d'Azur, CNRS, Institut de Physique de Nice, 1361 Route des Lucioles, 06560 Valbonne, France

Phys. Rev. A 104, L030801 – Published 20 September, 2021

DOI: https://doi.org/10.1103/PhysRevA.104.L030801

Abstract

The Hohenberg-Kohn theorem and the Kohn-Sham equations, which are at the basis of the density-functional theory, are reformulated in terms of a particular many-body density, which is translational and Galilean invariant and therefore is relevant for self-bound systems. In a similar way that there is a unique relation between the one-body density and the external potential that gives rise to it, we demonstrate that there is a unique relation between that particular many-body density and a definite many-body potential. The energy is then a functional of this density, and its minimization leads to the ground-state energy of the system. As a proof of principle, the analogous of the Kohn-Sham equation is solved in the specific case of He4 atomic clusters, to put in evidence the advantages of this formulation in terms of physical insights.

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