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Journal Article

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

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Helbig,  N.
Theory, Fritz Haber Institute, Max Planck Society;

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0605531v2.pdf
(Preprint), 252KB

PRB-75-195120-2007.pdf
(Publisher version), 578KB

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Citation

Lathiotakis, N. N., Helbig, N., & Gross, E. K. U. (2007). Performance of one-body reduced density-matrix functionals for the homogeneous electron gas. Physical Review B, 75(19): 195120. doi:10.1103/PhysRevB.75.195120.


Cite as: https://hdl.handle.net/11858/00-001M-0000-0011-00D0-4
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 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.