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

Physical Review B 75, 195120 (2007)

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

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

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 et al., [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.

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http://dx.doi.org/10.1103/PhysRevLett.98.196405