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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:
- doi:10.1063/1.4821351
- Status:
- Verlagsversion / published
- TUM Institution:
- Lehrstuhl für Analysis, Lehrstuhl für Mathematische Statistik
- Format:
- Text
BibTeX