Multicomponent density-functional theory for electrons and nuclei

被引：204

作者：

Kreibich, T ^{[1
]}

Gross, EKU ^{[1
]}

机构：

[1] Univ Wurzburg, Inst Theoret Phys, D-97074 Wurzburg, Germany

来源：

PHYSICAL REVIEW LETTERS | 2001年 / 86卷 / 14期

关键词：

D O I：

10.1103/PhysRevLett.86.2984

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

A multicomponent density-functional theory is developed for the combined system of electrons and nuclei. We construct approximate functionals for the electron-nuclear correlation energy and illustrate the theory by explicit calculations for the H-2(+) molecular ion.

引用

页码：2984 / 2987

页数：4

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