Relativistic spin-density-functional theory: Robust solution of single-particle equations for open-subshell atoms

被引：14

作者：

Engel, E ^{[1
]}

Auth, T ^{[1
]}

Dreizler, RM ^{[1
]}

机构：

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

来源：

PHYSICAL REVIEW B | 2001年 / 64卷 / 23期

关键词：

D O I：

10.1103/PhysRevB.64.235126

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present an approach to the solution of the collinear form of the single-particle equations of relativistic spin-density-functional theory. It is based on the use of appropriate boundary conditions for r-0,infinity and the identification of "spin-up" and "spin-down" solutions by a node quantum number. A comparison with previous results and a complete set of reference data for atomic ground states is provided.

引用

页数：10

共 34 条

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