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Document type:
Zeitschriftenaufsatz 
Author(s):
Friesecke, G., Mendl, C.B., Pass, B., Cotar, C., and Klüppelberg, C. 
Title:
N-density representability and the optimal transport limit of the Hohenberg-Kohn functional 
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:
Status:
Verlagsversion / published 
TUM Institution:
Lehrstuhl für Analysis, Lehrstuhl für Mathematische Statistik 
Format:
Text