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

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.
Buttazzo, Giuseppe; DE PASCALE, Luigi; Gori Giorgi, P.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11568/190451
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