4.6 Article

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

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PHYSICAL REVIEW B
卷 64, 期 23, 页码 -

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AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.64.235126

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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.

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