Dissociating limit in Density Functional Theory with Coulomb optimal transport cost
نویسندگان
چکیده
In the framework of Density Functional Theory with Strongly Correlated Electrons we consider so called bond dissociating limit for energy an aggregate atoms. We show that multi-marginals optimal transport cost Coulombian electron-electron repulsion may correctly describe dissociation effect. The variational is completely calculated in case N=2 electrons. theme fractional number electrons appears naturally and brings into play question partial cost. A plan outlined to complete analysis which involves study relaxation respect weak* convergence measures.
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ژورنال
عنوان ژورنال: Annali della Scuola normale superiore di Pisa. Classe di scienze
سال: 2021
ISSN: ['0391-173X', '2036-2145']
DOI: https://doi.org/10.2422/2036-2145.201903_014