Local Descriptors of Dynamic and Nondynamic Correlation

Journal of Chemical Theory and Computation
Eloy Ramos-Cordoba, Eduard Matito

Abstract

Quantitatively accurate electronic structure calculations rely on the proper description of electron correlation. A judicious choice of the approximate quantum chemistry method depends upon the importance of dynamic and nondynamic correlation, which is usually assesed by scalar measures. Existing measures of electron correlation do not consider separately the regions of the Cartesian space where dynamic or nondynamic correlation are most important. We introduce real-space descriptors of dynamic and nondynamic electron correlation that admit orbital decomposition. Integration of the local descriptors yields global numbers that can be used to quantify dynamic and nondynamic correlation. Illustrative examples over different chemical systems with varying electron correlation regimes are used to demonstrate the capabilities of the local descriptors. Since the expressions only require orbitals and occupation numbers, they can be readily applied in the context of local correlation methods, hybrid methods, density matrix functional theory, and fractional-occupancy density functional theory.

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Citations

Aug 24, 2017·Physical Chemistry Chemical Physics : PCCP·Mauricio Rodríguez-MayorgaEduard Matito
Jul 6, 2019·Physical Chemistry Chemical Physics : PCCP·Sebastian P SitkiewiczEduard Matito
Apr 13, 2019·ChemistryOpen·Mauricio Rodríguez-MayorgaEduard Matito
Apr 2, 2018·The Journal of Chemical Physics·David Casanova
Jan 3, 2020·The Journal of Chemical Physics·Nam VuA Eugene DePrince
Jan 5, 2021·Journal of Chemical Theory and Computation·Ruocheng HanSandra Luber
May 12, 2021·The Journal of Physical Chemistry Letters·Chenru DuanHeather J Kulik
May 27, 2021·The Journal of Physical Chemistry. a·Sebastian P SitkiewiczEduard Matito
Jan 31, 2018·The Journal of Physical Chemistry. a·M Rodríguez-MayorgaE Matito
Jul 28, 2018·The Journal of Physical Chemistry. a·Mojtaba Alipour, Zeinab Badooei
Jun 17, 2020·Journal of Chemical Theory and Computation·Chenru DuanHeather J Kulik
Sep 1, 2020·The Journal of Physical Chemistry Letters·Fang LiuHeather J Kulik
Oct 16, 2020·The Journal of Physical Chemistry. a·Ryan J DiRisioBenjamin J G Rousseau
Jul 22, 2020·The Journal of Physical Chemistry Letters·Chenru DuanHeather J Kulik
Jul 6, 2019·The Journal of Physical Chemistry Letters·Mireia Via-NadalEduard Matito
Sep 21, 2021·Physical Chemistry Chemical Physics : PCCP·Carmelo NaimEduard Matito

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