Calculus of Variations and Geometric Measure Theory
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M. Seidl - S. Di Marino - A. Gerolin - L. Nenna - K. Giesbertz - P. Gori-Giorgi

The strictly-correlated electron functional for spherically symmetric systems revisited

created by nenna on 24 Oct 2017

[BibTeX]

Submitted Paper

Inserted: 24 oct 2017
Last Updated: 24 oct 2017

Year: 2017

ArXiv: 1702.05022 PDF

Abstract:

The strong-interaction limit of the Hohenberg-Kohn functional defines a multimarginal optimal transport problem with Coulomb cost. From physical arguments, the solution of this limit is expected to yield strictly-correlated particle positions, related to each other by co-motion functions (or optimal maps), but the existence of such a deterministic solution in the general three-dimensional case is still an open question. A conjecture for the co-motion functions for radially symmetric densities was presented in Phys. Rev. A 75, 042511 (2007), and later used to build approximate exchange-correlation functionals for electrons confined in low-density quantum dots. Colombo and Stra Math. Models Methods Appl. Sci., 26 1025 (2016) have recently shown that these conjectured maps are not always optimal. Here we revisit the whole issue both from the formal and numerical point of view, finding that even if the conjectured maps are not always optimal, they still yield an interaction energy (cost) that is numerically very close to the true minimum. We also prove that the functional built from the conjectured maps has the expected functional derivative also when they are not optimal.

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