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Title:

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

Document type:
Zeitschriftenaufsatz
Author(s):
Friesecke, G., Mendl, C.B., Pass, B., Cotar, C., and Klüppelberg, C.
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.
Journal title:
The Journal of Chemical Physics
Year:
2013
Journal volume:
139
Journal issue:
164109
Pages contribution:
12 pages
Reviewed:
ja
Language:
en
Fulltext / DOI:
doi:10.1063/1.4821351
Status:
Verlagsversion / published
TUM Institution:
Lehrstuhl für Analysis, Lehrstuhl für Mathematische Statistik
Format:
Text
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