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.

Dissociating limit in Density Functional Theory with Coulomb optimal transport cost / Bouchitté G; Buttazzo G; CHampion T; De Pascale L. - In: ANNALI DELLA SCUOLA NORMALE SUPERIORE DI PISA. CLASSE DI SCIENZE. - ISSN 0391-173X. - STAMPA. - (2021), pp. 1429-1471. [10.2422/2036-2145.201903_014]

Dissociating limit in Density Functional Theory with Coulomb optimal transport cost

De Pascale L
2021

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.
2021
1429
1471
Bouchitté G; Buttazzo G; CHampion T; De Pascale L
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Utilizza questo identificatore per citare o creare un link a questa risorsa: https://hdl.handle.net/2158/1183955
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