Towards a formal definition of static and dynamic electronic correlations

Abstract

Some of the most spectacular failures of density-functional and Hartree-Fock theories are related to an incorrect description of the so-called static electron correlation. Motivated by recent progress on the N-representability problem of the one-body density matrix for pure states, we propose a way to quantify the static contribution to the electronic correlation. By studying several molecular systems we show that our proposal correlates well with our intuition of static and dynamic electron correlation. Our results bring out the paramount importance of the occupancy of the highest occupied natural spin-orbital in such quantification.

11 pages, 10 figures, new references

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Cited by in corpus (7)

• Singling Out Dynamic and Nondynamic Correlation
• Quantum Many-body Theory from a Solution of the $N$-representability Problem
• Reduced Density Matrix Functional Theory for Superconductors
• Accurate singlet-triplet gaps in biradicals via the spin averaged anti-Hermitian contracted Schrödinger equation
• Calculating the distance from an electronic wave function to the manifold of Slater determinants through the geometry of Grassmannians
• Range separation of the Coulomb hole
• Homogeneous electron gas in arbitrary dimensions