A perspective on the link between the exchange(-correlation) hole and dispersion forces

被引：18

作者：

Ayers, Paul W. ^{[1
]}

机构：

[1] McMaster Univ, Dept Chem, Hamilton, ON L8S 4M1, Canada

来源：

JOURNAL OF MATHEMATICAL CHEMISTRY | 2009年 / 46卷 / 01期

基金：

加拿大自然科学与工程研究理事会;

关键词：

DENSITY-FUNCTIONAL THEORY; DER-WAALS INTERACTIONS; ATOM;

D O I：

10.1007/s10910-008-9451-y

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

In a recent series of papers, Becke and Johnson have proposed an elegant model for London dispersion (van der Waals') forces in terms of the exchange hole. A perspective on this work is presented here, showing how the exchange-correlation hole is naturally related to "conventional" perturbative approaches to dispersion. The key to establishing this link is the fluctuation-dissipation theorem, which allows the exchange-correlation hole to be related to the frequency-dependent linear response.

引用

页码：86 / 96

页数：11

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