Multicomponent density-functional theory for electrons and nuclei
Multicomponent density-functional theory for electrons and nuclei
复制标题
电子和原子核的多组分密度泛函理论
DOI：
10.1103/physreva.78.022501
复制
发表时间：
2006
影响因子：
2.9
通讯作者：
E.K.U.Gross
中科院分区：
文献类型：
--
作者：
T. Kreibich;R. Leeuwen;E.K.U.Gross
我们提出了一个一般的多组分密度泛函理论，其中电子和原子核完全被量子力学处理，而不使用玻恩-奥本海默近似。我们的理论是用两个基本的量来表述的，它们是核n体密度和电子密度，它们以参照核框架的坐标来表示。针对这两种密度，推导了耦合的KohnSham方程，并详细分析了电子-核相关泛函。利用电子-核相关泛函的几种近似，对氢分子H2及其正离子H2的形式进行了检验。
We present a general multicomponent density-functional theory in which electrons and nuclei are treated completely quantum mechanically, without the use of a Born-Oppenheimer approximation. The two fundamental quantities in terms of which our theory is formulated are the nuclear N-body density and the electron density expressed in coordinates referring to the nuclear framework. For these two densities, coupled KohnSham equations are derived, and the electron-nuclear correlation functional is analyzed in detail. The formalism is tested on the hydrogen molecule H2 and its positive ion H2 , using several approximations for the electron-nuclear correlation functional.