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Dissociating limit in Density Functional Theory with Coulomb optimal transport cost.

Abstract : In the framework of Density Functional Theory with Strongly Correlated Electrons we consider the so called bond dissociating limit for the energy of an aggregate of atoms. We show that the multi-marginals optimal transport cost with Coulombian electron-electron repulsion may correctly describe the dissociation effect. The variational limit is completely calculated in the case of N=2 electrons. The theme of fractional number of electrons appears naturally and brings into play the question of optimal partial transport cost. A plan is outlined to complete the analysis which involves the study of the relaxation of optimal transport cost with respect to the weak* convergence of measures.
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Contributor : Guy Bouchitte Connect in order to contact the contributor
Submitted on : Friday, September 24, 2021 - 10:49:26 AM
Last modification on : Saturday, September 25, 2021 - 3:14:02 AM

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Guy Bouchitté, Thierry Champion, Giuseppe Buttazzo, Luigi de Pascale, Luis Silvestre. Dissociating limit in Density Functional Theory with Coulomb optimal transport cost.. Annali della Scuola Normale Superiore di Pisa, Classe di Scienze, Scuola Normale Superiore 2021, pp.14. ⟨10.2422/2036-2145.202011_110⟩. ⟨hal-03353571⟩

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