4.7 Article

Two-component natural spinors from two-step spin-orbit coupled wave functions

期刊

JOURNAL OF CHEMICAL PHYSICS
卷 134, 期 21, 页码 -

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AMER INST PHYSICS
DOI: 10.1063/1.3592780

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资金

  1. Alberta Ingenuity Funds
  2. Killam Trusts
  3. Alberta Scholarship Program
  4. Natural Sciences and Engineering Research Council of Canada [G121210414]
  5. DOE

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We developed an algorithm to obtain the natural orbitals (natural spinors) from the two-step spin-orbit coupled wave functions. These natural spinors are generally complex-valued, mixing two spin components, and they can have similar symmetry properties as the j-j spinors from the one-step spin-orbit coupling calculations, if the reduced density equally averages all the components of a multi-dimensional irreducible representation. Therefore, the natural spinors can serve as an approximation to the j-j spinors and any wave function analysis based on the j-j spinors can also be performed based on them. The comparison between the natural spinors and the j-j spinors of three representative atoms, Tl, At, and Lu, shows their close similarity and demonstrates the ability of the natural spinors to approximate the j-j spinors. (c) 2011 American Institute of Physics. [doi:10.1063/1.3592780]

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