Benchmark calculations for reduced density-matrix functional theory

Abstract

Reduced density-matrix functional theory (RDMFT) is a promising alternative approach to the problem of electron correlation. Like standard density functional theory, it contains an unknown exchange-correlation functional, for which several approximations have been proposed in the last years. In this article, we benchmark some of these functionals in an extended set of molecules with respect to total and atomization energies. Our results show that the most recent RDMFT functionals give very satisfactory results compared to more involved quantum chemistry and density functional approaches.

17 pages, 1 figure

References in corpus (4)

• Mueller's Exchange-Correlation Energy in Density-Matrix-Functional Theory
• Performance of one-body reduced density matrix functionals for the homogeneous electron gas
• Open shells in reduced-density-matrix-functional theory
• Discontinuity of the chemical potential in reduced-density-matrix-functional theory

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