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Functionals of the one-body reduced density matrix originating from the homogeneous electron gas

Authors: N.N. Lathiotakis, N. Helbig, M.A.L. Marques, A. Zacarias, S. Sharma, and E.K.U. Gross

Ref.: 12th International Conference on the Applications of Density Functional Theory, organized by A. Bencini, et al. Amsterdam, The Netherlands, 26-30/08/2007 (2007)

Abstract: We apply recent functionals of the one-body reduced density-matrix (1-RDM) to the homogeneous electron gas (HEG) [2]. Furthermore, we introduce a multiplicative function of the density parameter rs, and show that the exact correlation energy ofthe HEG can be reproduced. We demonstrate that, this new functional can be applied to finite systems by replacing the dependence on rs by the dependence on a different appropriate parameter. For this parameter, we choose the ratio of the correlation energy over the kinetic. We demonstrate that the resulting functional, called BBC++, which is exact for the HEG, performs quite satisfactory for finite systems as well. Finally, we present benchmark calculations of 1-RDM functionals for the G2/97 testset of molecules. We find that the performance of the most recent 1-RDM functionals is not much worse than MP2 for these systems as far as total energy is concerned.

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