A Many-Body Density Energy Functional
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.
Cite
@article{arxiv.2106.13582,
title = {A Many-Body Density Energy Functional},
author = {A. Kievsky and G. Orlandini and M. Gattobigio},
journal= {arXiv preprint arXiv:2106.13582},
year = {2021}
}
Comments
7 pages and 2 figures