Natural occupation numbers in two-electron quantum rings

被引：9

作者：

Tognetti, Vincent ^{[1
,2
]}

Loos, Pierre-Francois ^{[3
]}

机构：

[1] Normandy Univ, COBRA UMR 6014, 1 Rue Tesniere, F-76821 Mont St Aignan, France

[2] Univ Rouen, CNRS, INSA Rouen, FR 3038, 1 Rue Tesniere, F-76821 Mont St Aignan, France

[3] Australian Natl Univ, Res Sch Chem, Canberra, ACT 2601, Australia

来源：

JOURNAL OF CHEMICAL PHYSICS | 2016年 / 144卷 / 05期

基金：

澳大利亚研究理事会;

关键词：

MANY-PARTICLE SYSTEMS; FUNCTIONAL THEORY; ORBITALS; DENSITY; ATOMS; DECOMPOSITION; HARMONIUM; MOLECULES; ENERGY;

D O I：

10.1063/1.4940919

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：

Natural orbitals (NOs) are central constituents for evaluating correlation energies through efficient approximations. Here, we report the closed-form expression of the NOs of two-electron quantum rings, which are prototypical finite-extension systems and new starting points for the development of exchange-correlation functionals in density functional theory. We also show that the natural occupation numbers for these two-electron paradigms are in general non-vanishing and follow the same power law decay as atomic and molecular two-electron systems. (C) 2016 AIP Publishing LLC.

引用

页数：6

共 61 条

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