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

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

2006-05-22

arxiv.org/abs/cond-mat/0605531v2

Physical Review B 75, 195120 (2007)

Physics

Condensed Matter

Materials Science

Scientific paper

10.1103/PhysRevB.75.195120

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, Pernal, and Baerends, J. Chem. Phys., {\bf 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.

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