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

El Khatib, Muammar and Brea, Oriana and Fertitta, Edoardo and Bendazzoli, Gian Luigi and Evangelisti, Stefano and Leininger, Thierry and Paulus, Beate – 2015

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.

Title
spin delocalization in hydrogen chains described with the spin-partitioned total position-spread tensor
Author
El Khatib, Muammar and Brea, Oriana and Fertitta, Edoardo and Bendazzoli, Gian Luigi and Evangelisti, Stefano and Leininger, Thierry and Paulus, Beate
Date
2015
Identifier
DOI: 10.1007/s00214-015-1625-7
Source(s)
Citation
Theor. Chem. Acc. 2015, 134, 29