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.
Optimal-transport formulation of electronic density-functional theory
BUTTAZZO, GIUSEPPE;DE PASCALE, LUIGI;
2012-01-01
Abstract
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
