English

Remarks on the semi-classical Hohenberg-Kohn functional

Optimization and Control 2015-06-12 v1 Mathematical Physics math.MP

Abstract

In this note, we study an optimal transportation problem arising in density functional theory. We derive an upper bound on the semi-classical Hohenberg-Kohn functional derived by Cotar, Friesecke and Kl\"{u}ppelberg (2012) which can be computed in a straightforward way for a given single particle density. This complements a lower bound derived by the aforementioned authors. We also show that for radially symmetric densities the optimal transportation problem arising in the semi-classical Hohenberg-Kohn functional can be reduced to a 1-dimensional problem. This yields a simple new proof of the explicit solution to the optimal transport problem for two particles found by Cotar, Friesecke and Kl\"{u}ppelberg (2012). For more particles, we use our result to demonstrate two new qualitative facts: first, that the solution can concentrate on higher dimensional submanifolds and second that the solution can be non-unique, even with an additional symmetry constraint imposed.

Keywords

Cite

@article{arxiv.1211.2766,
  title  = {Remarks on the semi-classical Hohenberg-Kohn functional},
  author = {Brendan Pass},
  journal= {arXiv preprint arXiv:1211.2766},
  year   = {2015}
}
R2 v1 2026-06-21T22:37:05.352Z