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- W2024946789 abstract "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." @default.
- W2024946789 created "2016-06-24" @default.
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- W2024946789 date "2011-06-01" @default.
- W2024946789 modified "2023-10-04" @default.
- W2024946789 title "Two-component natural spinors from two-step spin-orbit coupled wave functions" @default.
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- W2024946789 doi "https://doi.org/10.1063/1.3592780" @default.
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