Towards a formal definition of static and dynamic electronic correlations
Author:
Affiliation:
1. Institut für Physik
2. Martin-Luther-Universität Halle-Wittenberg
3. 06120 Halle (Saale)
4. Germany
5. Theoretical and Physical Chemistry Institute
6. National Hellenic Research Foundation
7. GR-11635 Athens
8. Greece
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 way to quantify the static contribution to the electronic correlation.
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2017/CP/C7CP01137G
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