Calculus of Variations and Geometric Measure Theory

G. Bouchitté - G. Buttazzo - T. Champion - L. De Pascale

Dissociating limit in Density Functional Theory with Coulomb optimal transport cost

created by buttazzo on 04 Dec 2018


Submitted Paper

Inserted: 4 dec 2018
Last Updated: 4 dec 2018

Year: 2018

ArXiv: 1811.12085 PDF


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.

Keywords: Density Functional Theory, Coulomb cost, Multi-marginal optimal transport, Molecular dissociation