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N. N. Lathiotakis Correlation measures as benchmarks in reduced density matrix functional theory International Journal of Quantum Chemistry 113

Article first published online: 27 MAR 2012 | DOI: 10.1002/qua.24069

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Reduced density-matrix functional theory (RDMFT) is a promising alternative approach to the problem of electron correlation. Like standard density functional theory, RDMFT also requires the definition of an unknown exchange-correlation functional, for which several approximations have been proposed. In this article, correlation energies and entropies are calculated to benchmark some of these functionals and to compare their accuracy against the results of multi-determinants quantum chemical calculations.

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