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Spin delocalization in hydrogen chains described with the spin-partitioned total position-spread tensor

Abstract

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.

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Acknowledgments

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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Correspondence to Stefano Evangelisti.

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Published as part of the special collection of articles derived from the 9th Congress on Electronic Structure: Principles and Applications (ESPA 2014).

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El Khatib, M., Brea, O., Fertitta, E. et al. Spin delocalization in hydrogen chains described with the spin-partitioned total position-spread tensor. Theor Chem Acc 134, 29 (2015). https://doi.org/10.1007/s00214-015-1625-7

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Keywords

  • Hydrogen chains
  • Total position spread
  • Full CI
  • Spintronics
  • Spin fluctuation