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

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0808.0564v1.pdf
(Preprint), 123KB

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Citation

Lathiotakis, N. N., Helbig, N., Zacarias, A., & Gross, E. K. U. (2009). A functional of the one-body-reduced density matrix derived from the homogeneous electron gas: Performance for finite systems. The Journal of Chemical Physics, 130, 064109-1-064109-5. Retrieved from http://dx.doi.org/10.1063/1.3073053.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0010-F9FD-8
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 rs, 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.