Local Noncollinear Spin Analysis.

  title={Local Noncollinear Spin Analysis.},
  author={Bayileyegn A. Abate and Rajendra Prasad Joshi and Juan E. Peralta},
  journal={Journal of chemical theory and computation},
  volume={13 12},
In this work, we generalize the local spin analysis of Clark and Davidson [J. Chem. Phys. 2001 115 (16), 7382] for the partitioning of the expectation value of the molecular spin square operator, ⟨Ŝ2⟩, into atomic contributions, ⟨ŜA·ŜB⟩, to the noncollinear spin case in the framework of density functional theory (DFT). We derive the working equations, and we show applications to the analysis of the noncollinear spin solutions of typical spin-frustrated systems and to the calculation of magnetic… 
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