Performance of one-body reduced density-matrix functionals for the homogeneous electron gas

N. N. Lathiotakis*, N. Helbig, E. K.U. Gross

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

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Abstract

The subject of this study is the exchange-correlation-energy functional of reduced density-matrix functional theory. Approximations of this functional are tested by applying them to the homogeneous electron gas. We find that two approximations recently proposed by Gritsenko, [J. Chem. Phys. 122, 204102 (2005)] yield considerably better correlation energies and momentum distributions than previously known functionals. We introduce modifications to these functionals, which, by construction, reproduce the exact correlation energy of the homogeneous electron gas.

Original languageAmerican English
Article number195120
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume75
Issue number19
DOIs
StatePublished - 21 May 2007
Externally publishedYes

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