Buttazzo, Giuseppe and Pascale, Luigi De and Gori-Giorgi, Paola (2012) Optimal-transport formulation of electronic density-functional theory. Physical review. A, Atomic, Molecular, and Optical Physics, 85 . 062502. ISSN 1094-1622
Full text not available from this repository.Abstract
SUMMARY 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 $\rho(\rv)$ is equivalent to find the optimal way of transporting $N-1$ times the density $\rho$ 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.
Item Type: | Article |
---|---|
Additional Information: | Imported from arXiv |
Subjects: | Area01 - Scienze matematiche e informatiche > MAT/05 - Analisi matematica |
Divisions: | Dipartimenti (from 2013) > DIPARTIMENTO DI MATEMATICA |
Depositing User: | dott.ssa Sandra Faita |
Date Deposited: | 05 Aug 2013 12:48 |
Last Modified: | 05 Aug 2013 12:48 |
URI: | http://eprints.adm.unipi.it/id/eprint/1342 |
Repository staff only actions
View Item |