Singling Out Dynamic and Nondynamic Correlation

M. Via-Nadal; M. Rodríguez-Mayorga; E. Ramos-Cordoba; E. Matito

doi:10.1021/acs.jpclett.9b01376

Singling Out Dynamic and Nondynamic Correlation

M. Via-Nadal, M. Rodríguez-Mayorga, E. Ramos-Cordoba, E. Matito

Research output: Contribution to Journal › Article › Academic › peer-review

Abstract

Copyright © 2019 American Chemical Society.The correlation part of the pair density is separated into two components, one of them being predominant at short electronic ranges and the other at long ranges. The analysis of the intracular part of these components permits to classify molecular systems according to the prevailing correlation: dynamic or nondynamic. The study of the long-range asymptotics reveals the key component of the pair density that is responsible for the description of London dispersion forces and a universal decay with the interelectronic distance. The natural range-separation, the identification of the dispersion forces, and the kind of predominant correlation type that arise from this analysis are expected to be important assets in the development of new electronic structure methods in wave function, density, and reduced density-matrix functional theories.

Original language	English
Pages (from-to)	4032-4037
Journal	Journal of Physical Chemistry Letters
Volume	10
Issue number	14
DOIs	https://doi.org/10.1021/acs.jpclett.9b01376
Publication status	Published - 17 Jun 2019
Externally published	Yes

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title = "Singling Out Dynamic and Nondynamic Correlation",

abstract = "Copyright {\textcopyright} 2019 American Chemical Society.The correlation part of the pair density is separated into two components, one of them being predominant at short electronic ranges and the other at long ranges. The analysis of the intracular part of these components permits to classify molecular systems according to the prevailing correlation: dynamic or nondynamic. The study of the long-range asymptotics reveals the key component of the pair density that is responsible for the description of London dispersion forces and a universal decay with the interelectronic distance. The natural range-separation, the identification of the dispersion forces, and the kind of predominant correlation type that arise from this analysis are expected to be important assets in the development of new electronic structure methods in wave function, density, and reduced density-matrix functional theories.",

author = "M. Via-Nadal and M. Rodr{\'i}guez-Mayorga and E. Ramos-Cordoba and E. Matito",

year = "2019",

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doi = "10.1021/acs.jpclett.9b01376",

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T1 - Singling Out Dynamic and Nondynamic Correlation

AU - Via-Nadal, M.

AU - Rodríguez-Mayorga, M.

AU - Ramos-Cordoba, E.

AU - Matito, E.

PY - 2019/6/17

Y1 - 2019/6/17

N2 - Copyright © 2019 American Chemical Society.The correlation part of the pair density is separated into two components, one of them being predominant at short electronic ranges and the other at long ranges. The analysis of the intracular part of these components permits to classify molecular systems according to the prevailing correlation: dynamic or nondynamic. The study of the long-range asymptotics reveals the key component of the pair density that is responsible for the description of London dispersion forces and a universal decay with the interelectronic distance. The natural range-separation, the identification of the dispersion forces, and the kind of predominant correlation type that arise from this analysis are expected to be important assets in the development of new electronic structure methods in wave function, density, and reduced density-matrix functional theories.

AB - Copyright © 2019 American Chemical Society.The correlation part of the pair density is separated into two components, one of them being predominant at short electronic ranges and the other at long ranges. The analysis of the intracular part of these components permits to classify molecular systems according to the prevailing correlation: dynamic or nondynamic. The study of the long-range asymptotics reveals the key component of the pair density that is responsible for the description of London dispersion forces and a universal decay with the interelectronic distance. The natural range-separation, the identification of the dispersion forces, and the kind of predominant correlation type that arise from this analysis are expected to be important assets in the development of new electronic structure methods in wave function, density, and reduced density-matrix functional theories.

U2 - 10.1021/acs.jpclett.9b01376

DO - 10.1021/acs.jpclett.9b01376

M3 - Article

SN - 1948-7185

VL - 10

SP - 4032

EP - 4037

JO - Journal of Physical Chemistry Letters

JF - Journal of Physical Chemistry Letters

IS - 14

ER -

Singling Out Dynamic and Nondynamic Correlation

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