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.
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页数:10
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