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##### Empirical Functionals for Reduced Density Matrix Functional Theory

**Authors**: M.A.L. Marques and N.N. Lathiotakis

**Ref.**: Phys. Rev. A **77**, 032509 (2008)

**Abstract**: We present fully empirical exchange-correlation functionals to be
used within reduced density matrix functional theory (RDMFT). These
are of the popular J-K form, where the function of the occupation
numbers that multiplies the Fock orbital term is written as a Padé
approximant. The coefficients of the Padé are optimized for a test
set of eight molecules, and then refined for a larger set of 35
molecules. Two different approaches were tried, either keeping the
self-interaction terms, or by removing them explicitly from the
functional. The functionals thus obtained involve very few
parameters, but are able to outperform other RDMFT functionals,
yielding correlation energies that are, on average, even slightly
better than Møller-Plesset MP2 theory.

**DOI**: 10.1103/PhysRevA.77.032509

**URL**: arxiv.org