# Local Noncollinear Spin Analysis.

@article{Abate2017LocalNS, title={Local Noncollinear Spin Analysis.}, author={Bayileyegn A. Abate and Rajendra Prasad Joshi and Juan E. Peralta}, journal={Journal of chemical theory and computation}, year={2017}, volume={13 12}, pages={ 6101-6107 } }

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…

## 5 Citations

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- Chemistry, PhysicsThe Journal of chemical physics
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### Fermi-Löwdin orbital self-interaction correction to magnetic exchange couplings.

- PhysicsThe Journal of chemical physics
- 2018

It is shown that the simple self-interaction-free version of LSDA improves calculated couplings with respect to LSDA in all cases, even though the nature of the exchange interaction varies across the test set, and in most cases, it yields results comparable to modern hybrids and range-separated approximate functionals.

### Validation of the Green's Function Approximation for the Calculation of Magnetic Exchange Couplings.

- PhysicsThe journal of physical chemistry. A
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### Towards efficient density functional theory calculations without self-interaction: The Fermi-Löwdin orbital self-interaction correction

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The Fermi-Löwdin orbital (FLO) approach to the Perdew-Zunger self-interaction correction (PZ-SIC) to density functional theory (DFT) is described and an improved approach to the problem of optimizing…

### Modulating the relaxation dynamics of the Na2Mn3 system via an auxiliary anion change.

- ChemistryDalton transactions
- 2021

A further comparative study of the structure and magnetism indicates that the coordination sphere of these two model complexes with the homologous hydrazone-based coordination sites undergoes an alteration from methoxide-O to azide-N upon a subtle change of the auxiliary anion accompanied by modulating octahedron geometries, leading to a further influence on different relaxation dynamics.

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