Singling Out Dynamic and Nondynamic Correlation

被引：30

作者：

Via-Nadal, Mireia ^{[1
,2
]}

Rodriguez-Mayorga, Mauricio ^{[1
,2
,3
,4
]}

Ramos-Cordoba, Eloy ^{[1
,2
]}

Matito, Eduard ^{[1
,5
]}

机构：

[1] DIPC, Donostia San Sebastian 20018, Euskadi, Spain

[2] Univ Basque Country, Euskal Herriko Unibertsitatea, Kimika Fak, Donostia San Sebastian, Euskadi, Spain

[3] Univ Girona, IQCC, C Maria Aurelia Capmany 69, Girona 17003, Catalonia, Spain

[4] Univ Girona, Dept Quim, C Maria Aurelia Capmany 69, Girona 17003, Catalonia, Spain

[5] Basque Fdn Sci, Ikerbasque, Bilbao 48013, Euskadi, Spain

来源：

JOURNAL OF PHYSICAL CHEMISTRY LETTERS | 2019年 / 10卷 / 14期

关键词：

DENSITY-FUNCTIONAL THEORY; DER-WAALS INTERACTIONS; ELECTRON CORRELATION; GROUND-STATE; CORRELATION ENERGIES; COMPONENTS; MATRICES; SYSTEMS;

D O I：

10.1021/acs.jpclett.9b01376

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：4032 / 4037

页数：11

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