Spin delocalization in hydrogen chains described with the spin-partitioned total position-spread tensor
The formalism of the spin-partitioned total position spread (SP-TPS) tensor is applied to model systems treated at ab initio level. They are hydrogen linear chains having different geometries and showing qualitatively different behaviors. Indeed, the SP-TPS behavior depends in a crucial way on the entanglement properties of the chain wave function. It is shown that the SP-TPS tensor gives a measure of the spin delocalization in the chain. This is very low in the case of isolated fixed-length dimers and maximal for chains of equally spaced atoms. The present formalism could be used to describe, for instance, the spin fluctuation associated with spintronic devices.
KeywordsHydrogen chains Total position spread Full CI Spintronics Spin fluctuation
We thank the University of Toulouse and the French CNRS for financial support. MEK and EF acknowledge the ANR-DFG action (ANR-11-INTB-1009 MITLOW PA1360/6-1) for their PhD grant. OB thanks to the Spanish “Ministerio de Educación Cultura y Deporte” for her PhD grant. We acknowledge the support of the Erasmus Mundus programme of the European Union (FPA 2010-0147). This work was supported by the Programme Investissements d’Avenir under the program ANR-11-IDEX-0002-02, reference ANR-10-LABX-0037-NEXT. We thank Prof. R. Cimiraglia of the University of Ferrara for using his 4-index transformation code. Finally, we also thank the HPC resources of CALMIP under the allocation 2011-[p1048].
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