Density bifunctional theory using the mass density and the charge density

被引：15

作者：

Ayers, PW ^{[1
]}

机构：

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

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2006年 / 115卷 / 04期

关键词：

density functional theory; mass density; Born-Oppenheimer approximation;

D O I：

10.1007/s00214-005-0019-7

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：

Can all the properties of a system composed of particles with masses, m (i) , and charges, q (i) , be determined from the charge density and the mass density? Subject to a small statistical caveat, this is true, and offers the prospect of an elegant extension of density-functional theory beyond the Born-Oppenheimer approximation.

引用

页码：253 / 256

页数：4

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