A Many-Body Density Energy Functional
arXiv:2106.13582 · doi: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 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 He atomic clusters, to put in evidence the advantages of this new formulation in terms of physical insights.
arXiv comment7 pages and 2 figures
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