Noncollinear and collinear relativistic density-functional program for electric and magnetic properties of molecules

被引：52

作者：

Anton, J ^{[1
]}

Fricke, B

Engel, E

机构：

[1] Univ Kassel, Inst Phys, D-34109 Kassel, Germany

[2] Goethe Univ Frankfurt, Inst Theoret Phys, D-60054 Frankfurt, Germany

来源：

PHYSICAL REVIEW A | 2004年 / 69卷 / 01期

关键词：

D O I：

10.1103/PhysRevA.69.012505

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

We present the general theory of the collinear and noncollinear description for the magnetic effects within the full relativistic density-functional method. As examples for the implementation in a molecular code with numerical basis functions we present results with an even number of electrons, (Pt-2) and with an odd number of active electrons (NiAu). The results are promising.

引用

页数：10

共 55 条

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