Jump to main content
Jump to site search

Issue 20, 2017
Previous Article Next Article

Towards a formal definition of static and dynamic electronic correlations

Author affiliations

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.

Graphical abstract: Towards a formal definition of static and dynamic electronic correlations

Back to tab navigation
Please wait while Download options loads

Publication details

The article was received on 20 Feb 2017, accepted on 06 Apr 2017 and first published on 05 May 2017


Article type: Paper
DOI: 10.1039/C7CP01137G
Citation: Phys. Chem. Chem. Phys., 2017,19, 12655-12664
  •   Request permissions

    Towards a formal definition of static and dynamic electronic correlations

    C. L. Benavides-Riveros, N. N. Lathiotakis and M. A. L. Marques, Phys. Chem. Chem. Phys., 2017, 19, 12655
    DOI: 10.1039/C7CP01137G

Search articles by author