N-density representability and the optimal transport limit of the Hohenberg-Kohn functional

Publikation: Beitrag in FachzeitschriftArtikelBegutachtung

26 Zitate (Scopus)

Abstract

We derive and analyze a hierarchy of approximations to the strongly correlated limit of the Hohenberg-Kohn functional. These "density representability approximations" are obtained by first noting that in the strongly correlated limit, N-representability of the pair density reduces to the requirement that the pair density must come from a symmetric N-point density. One then relaxes this requirement to the existence of a representing symmetric k-point density with k < N. The approximate energy can be computed by simulating a fictitious k-electron system. We investigate the approximations by deriving analytically exact results for a 2-site model problem, and by incorporating them into a self-consistent Kohn-Sham calculation for small atoms. We find that the low order representability conditions already capture the main part of the correlations.

OriginalspracheEnglisch
Aufsatznummer164109
FachzeitschriftJournal of Chemical Physics
Jahrgang139
Ausgabenummer16
DOIs
PublikationsstatusVeröffentlicht - 28 Okt. 2013

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