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Towards a formal definition of static and dynamic electronic correlations

Authors: C.L. Benavides-Riveros, N.N. Lathiotakis, and M.A.L. Marques

Ref.: Phys. Chem. Chem. Phys. 19, 12655-12664 (2017)

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 in the N-representability problem of the one-body density matrix for pure states, we propose a method 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.

Citations: 32 (Google scholar)

DOI: 10.1039/C7CP01137G

URL: pubs.rsc.org, arxiv.org

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Bibtex:

@article{Benavides_Riveros_2017,
	doi = {10.1039/c7cp01137g},
	url = {https://doi.org/10.1039%2Fc7cp01137g},
	year = 2017,
	publisher = {Royal Society of Chemistry ({RSC})},
	volume = {19},
	number = {20},
	pages = {12655--12664},
	author = {Carlos L. Benavides-Riveros and Nektarios N. Lathiotakis and Miguel A. L. Marques},
	title = {Towards a formal definition of static and dynamic electronic correlations},
	journal = {Physical Chemistry Chemical Physics}
}