A functional of the one-body-reduced density matrix derived from the homogeneous electron gas: Performance for finite systems

N. N. Lathiotakis; N. Helbig; A. Zacarias; E. K.U. Gross

doi:10.1063/1.3073053

A functional of the one-body-reduced density matrix derived from the homogeneous electron gas: Performance for finite systems

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

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Abstract

An approximation for the exchange-correlation energy of reduced-density-matrix-functional theory was recently derived from a study of the homogeneous electron gas [N. N. Lathiotakis, N. Helbig, and E. K. U. Gross, Phys. Rev. B 75, 195120 (2007)]. In the present work, we show how this approximation can be extended appropriately to finite systems, where the Wigner Seitz radius r _s, the parameter characterizing the constant density of the electron gas, needs to be replaced. We apply the functional to a variety of molecules at their equilibrium geometry and also discuss its performance at the dissociation limit. We demonstrate that, although originally derived from the uniform gas, the approximation performs remarkably well for finite systems.

Original language	English
Article number	064109
Journal	Journal of Chemical Physics
Volume	130
Issue number	6
DOIs	https://doi.org/10.1063/1.3073053
State	Published - 2009
Externally published	Yes

Bibliographical note

Funding Information:
This work was supported in part by the Deutsche Forschungsgemeinschaft within the program SPP 1145, by the EXCITING Research and Training Network, and by the EU’s Sixth Framework Program through the Nanoquanta Network of Excellence (Grant No. NMP4-CT-2004-500198).

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A functional of the one-body-reduced density matrix derived from the homogeneous electron gas: Performance for finite systems

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