The most challenging scenario for Kohn-Sham density functional theory, that is when the electrons move relatively slowly trying to avoid each other as much as possible because of their repulsion (strong-interaction limit), is reformulated here as an optimal transport (or mass transportation theory) problem, a well established field of mathematics and economics. In practice, we show that solving the problem of finding the minimum possible internal repulsion energy for N electrons in a given density ρ(r) is equivalent to find the optimal way of transporting N − 1 times the density ρ into itself, with cost function given by the Coulomb repulsion. We use this link to put the strong- interaction limit of density functional theory on firm grounds and to discuss the potential practical aspects of this reformulation.
|Autori:||Buttazzo G; De Pascale L.; Gori-Giorgi P.|
|Titolo:||Optimal-transport formulation of electronic density-functional theory|
|Anno del prodotto:||2012|
|Digital Object Identifier (DOI):||10.1103/PhysRevA.85.062502|
|Appare nelle tipologie:||1.1 Articolo in rivista|